(1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

C20H32 — CID 163097985

IUPAC(1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
SMILESC=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C)C1CCCCC1
InChIInChI=1S/C20H32/c1-13-11-16-14(2)9-10-18-19(17(16)12-13)20(18,3)15-7-5-4-6-8-15/h13,15-19H,2,4-12H2,1,3H3/t13-,16+,17+,18+,19-,20+/m0/s1
InChIKeyCCAOEVWDWKOAIX-QNYNDTLLSA-N
MW272.48 g/mol
LogP5.83
Rot. Bonds1

About (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

(1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene (PubChem CID 163097985) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene.

Molecular Properties

Compound Name(1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
PubChem CID163097985
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
SMILESC=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C)C1CCCCC1
InChIInChI=1S/C20H32/c1-13-11-16-14(2)9-10-18-19(17(16)12-13)20(18,3)15-7-5-4-6-8-15/h13,15-19H,2,4-12H2,1,3H3/t13-,16+,17+,18+,19-,20+/m0/s1
InChIKeyCCAOEVWDWKOAIX-QNYNDTLLSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
The IUPAC name of (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene (CID 163097985) is (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene.
What is the SMILES notation for (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
The canonical SMILES for (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene is C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C)C1CCCCC1.
What is the InChIKey of (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
The InChIKey is CCAOEVWDWKOAIX-QNYNDTLLSA-N. The full InChI is InChI=1S/C20H32/c1-13-11-16-14(2)9-10-18-19(17(16)12-13)20(18,3)15-7-5-4-6-8-15/h13,15-19H,2,4-12H2,1,3H3/t13-,16+,17+,18+,19-,20+/m0/s1.
What are the key properties of (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
(1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene has a molecular weight of 272.48 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene is sourced from PubChem (CID 163097985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).