ChemFOnt: Showing chemical card for (+)-Bottrospicatol (CFc000281304)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:33 UTC

Chemfont ID

CFc000281304

Molecule Identification

Common Name

(+)-Bottrospicatol

Definition

[(1S,5S,7R)-3,7-dimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl]methanol is a member of the class of compounds known as tetrahydrofurans. Tetrahydrofurans are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. [(1S,5S,7R)-3,7-dimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl]methanol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Weight

168.236

Monoisotopic Molecular Weight

168.115029755

IUPAC Name

[(1S,5S,7R)-3,7-dimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl]methanol

Traditional Name

[(1S,5S,7R)-3,7-dimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl]methanol

CAS Registry Number

84453-40-7

SMILES

[H][C@]12C[C@@]([H])(C=C(C)C1)[C@](C)(CO)O2

InChI Identifier

InChI=1S/C10H16O2/c1-7-3-8-5-9(4-7)12-10(8,2)6-11/h3,8-9,11H,4-6H2,1-2H3/t8-,9-,10+/m1/s1

InChI Key

OMWUOSNAHMXNQJ-BBBLOLIVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301788)

Food

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.49 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	14.36	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.16 m³·mol⁻¹	ChemAxon
Polarizability	0 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0301788

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59696185

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (+)-Bottrospicatol (CFc000281304)

MOL for CFc000281304 ((+)-Bottrospicatol)

3D MOL for CFc000281304 ((+)-Bottrospicatol)

3D SDF for CFc000281304 ((+)-Bottrospicatol)

3D-SDF for CFc000281304 ((+)-Bottrospicatol)

PDB for CFc000281304 ((+)-Bottrospicatol)

3D PDB for CFc000281304 ((+)-Bottrospicatol)

SMILES for CFc000281304 ((+)-Bottrospicatol)

INCHI for CFc000281304 ((+)-Bottrospicatol)

Structure for CFc000281304 ((+)-Bottrospicatol)

3D Structure for CFc000281304 ((+)-Bottrospicatol)