ChemFOnt: Showing chemical card for 6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester (CFc000235013)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:21 UTC

Chemfont ID

CFc000235013

Molecule Identification

Common Name

6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester

Definition

NCGC00159459-02 belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. Based on a literature review very few articles have been published on NCGC00159459-02.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoate 2-(4-morpholinyl)ethyl ester	Generator

Chemical Formula

C₂₃H₃₁NO₇

Average Molecular Weight

433.501

Monoisotopic Molecular Weight

433.210052342

IUPAC Name

2-(morpholin-4-yl)ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate

Traditional Name

mycophenolate mofetil

CAS Registry Number

Not Available

SMILES

COC1=C(C)C2=C(C(=O)OC2)C(O)=C1CC=C(C)CCC(=O)OCCN1CCOCC1

InChI Identifier

InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3

InChI Key

RTGDFNSFWBGLEC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isocoumarans

Sub Class

Isobenzofuranones

Direct Parent

Phthalides

Alternative Parents

Substituents

Phthalide
Anisole
Alkyl aryl ether
Fatty acid ester
Dicarboxylic acid or derivatives
Morpholine
Oxazinane
Fatty acyl
Benzenoid
Vinylogous acid
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary amine
Tertiary aliphatic amine
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.095 g/L	ALOGPS
logP	2.17	ALOGPS
logP	3.47	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	6.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.1 m³·mol⁻¹	ChemAxon
Polarizability	46.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0255488

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4271

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester (CFc000235013)

MOL for CFc000235013 (6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester)

3D MOL for CFc000235013 (6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester)

3D SDF for CFc000235013 (6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester)

3D-SDF for CFc000235013 (6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester)

PDB for CFc000235013 (6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester)

3D PDB for CFc000235013 (6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester)

SMILES for CFc000235013 (6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester)

INCHI for CFc000235013 (6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester)

Structure for CFc000235013 (6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester)

3D Structure for CFc000235013 (6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester)