7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol

C19H32O2 — CID 162886364

IUPAC7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
SMILESC=C(C1CCCC1)C1CCC(C)(O)C2CCC(C)(O)C2C1
InChIInChI=1S/C19H32O2/c1-13(14-6-4-5-7-14)15-8-10-18(2,20)16-9-11-19(3,21)17(16)12-15/h14-17,20-21H,1,4-12H2,2-3H3
InChIKeyGJBQIQLQTHGAKP-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.06
Rot. Bonds2

About 7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol

7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol (PubChem CID 162886364) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol.

Molecular Properties

Compound Name7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
PubChem CID162886364
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
SMILESC=C(C1CCCC1)C1CCC(C)(O)C2CCC(C)(O)C2C1
InChIInChI=1S/C19H32O2/c1-13(14-6-4-5-7-14)15-8-10-18(2,20)16-9-11-19(3,21)17(16)12-15/h14-17,20-21H,1,4-12H2,2-3H3
InChIKeyGJBQIQLQTHGAKP-UHFFFAOYSA-N
XLogP4.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162824177
(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162838745
7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162870708
(1R,2S,6R)-2-methylbicyclo[4.1.0]heptan-2-ol
CID 98172819
(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 163038541
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295
(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 57409769
2-(1-cyclopropylethenyl)-1,1,3,3-tetramethylcyclopentane
CID 154187048
(1S,2S,4R)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 15906521
cis-(1R,4R)-2-[(2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]tellanyl-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 177393311
(1R,2R,4S)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol
CID 59881047

Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The IUPAC name of 7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol (CID 162886364) is 7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol.
What is the SMILES notation for 7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The canonical SMILES for 7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol is C=C(C1CCCC1)C1CCC(C)(O)C2CCC(C)(O)C2C1.
What is the InChIKey of 7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The InChIKey is GJBQIQLQTHGAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-13(14-6-4-5-7-14)15-8-10-18(2,20)16-9-11-19(3,21)17(16)12-15/h14-17,20-21H,1,4-12H2,2-3H3.
What are the key properties of 7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol has a molecular weight of 292.46 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol is sourced from PubChem (CID 162886364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).