(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol

C20H32O — CID 162880610

IUPAC(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol
SMILESC=C1CCC=C(C)CC=C2[C@H](C(C)C)CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C20H32O/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h7,10,14,17,19,21H,4,6,8-9,11-13H2,1-3,5H3/t17-,19-,20-/m0/s1
InChIKeyLVJSJETVMXBUIN-IHPCNDPISA-N
MW288.48 g/mol
LogP5.42
Rot. Bonds1

About (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol

(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol (PubChem CID 162880610) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol.

Molecular Properties

Compound Name(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol
PubChem CID162880610
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol
SMILESC=C1CCC=C(C)CC=C2[C@H](C(C)C)CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C20H32O/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h7,10,14,17,19,21H,4,6,8-9,11-13H2,1-3,5H3/t17-,19-,20-/m0/s1
InChIKeyLVJSJETVMXBUIN-IHPCNDPISA-N
XLogP5.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione
CID 11055700
(3E,7E)-3,7-dimethyl-11-methylidenecycloundeca-3,7-dien-1-ol
CID 25209926
(4S,5E,7S)-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-ene-1,4-diol
CID 177427018
3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol
CID 72730573
2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol
CID 171120918
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
CID 5281522
(1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol
CID 14138011
4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-10-ol
CID 162863170
1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone
CID 20841383
(1R,2R,6E,10R)-7,11,11-trimethyl-3-methylidenebicyclo[8.1.0]undec-6-en-2-ol
CID 14607006
(1S,5Z,9S)-6-methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-en-1-ol
CID 163074958
(1R,3R,4E,8S,12S,13E)-1,5-dimethyl-9-methylidene-12-propan-2-ylcyclotetradeca-4,13-diene-1,3,8-triol
CID 163026797

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol?
The IUPAC name of (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol (CID 162880610) is (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol.
What is the SMILES notation for (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol?
The canonical SMILES for (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol is C=C1CCC=C(C)CC=C2[C@H](C(C)C)CC[C@@]2(C)C[C@@H]1O.
What is the InChIKey of (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol?
The InChIKey is LVJSJETVMXBUIN-IHPCNDPISA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h7,10,14,17,19,21H,4,6,8-9,11-13H2,1-3,5H3/t17-,19-,20-/m0/s1.
What are the key properties of (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol?
(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol has a molecular weight of 288.48 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol is sourced from PubChem (CID 162880610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).