(1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione

C20H32O2 — CID 14846144

IUPAC(1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione
SMILESC/C1=C\CC[C@H](C)CC(=O)[C@@]2(C)CC(=O)[C@@H](C(C)C)[C@@H]2CC1
InChIInChI=1S/C20H32O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)11-18(22)20(16,5)12-17(19)21/h7,13,15-16,19H,6,8-12H2,1-5H3/b14-7+/t15-,16-,19-,20-/m0/s1
InChIKeyMCBCZGAOIAWLBI-RXDQPMKGSA-N
MW304.47 g/mol
LogP4.97
Rot. Bonds1

About (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione

(1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione (PubChem CID 14846144) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione.

Molecular Properties

Compound Name(1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione
PubChem CID14846144
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione
SMILESC/C1=C\CC[C@H](C)CC(=O)[C@@]2(C)CC(=O)[C@@H](C(C)C)[C@@H]2CC1
InChIInChI=1S/C20H32O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)11-18(22)20(16,5)12-17(19)21/h7,13,15-16,19H,6,8-12H2,1-5H3/b14-7+/t15-,16-,19-,20-/m0/s1
InChIKeyMCBCZGAOIAWLBI-RXDQPMKGSA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

Cohulupone
CID 550598
Enokipodin B
CID 11288067
(1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one
CID 15377906
Hypoestenone
CID 10424900
(1Z,3R,6S,7R,9Z)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,9-dien-4-one
CID 155545803
(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one
CID 155561752
(1R,3E,7E,11S,12R)-Dolabella-3,7,18-Trien-9-One
CID 49831551
(1R,3aR,8aR)-1-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]-3a,6-dimethyl-1,2,3,7,8,8a-hexahydroazulen-4-one
CID 13943700
1,8-Dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-dione
CID 15558293
Edudione
CID 10357585
Eduenone
CID 10424127
(1S,3aS,9E,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one
CID 16091550

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione?
The IUPAC name of (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione (CID 14846144) is (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione.
What is the SMILES notation for (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione?
The canonical SMILES for (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione is C/C1=C\CC[C@H](C)CC(=O)[C@@]2(C)CC(=O)[C@@H](C(C)C)[C@@H]2CC1.
What is the InChIKey of (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione?
The InChIKey is MCBCZGAOIAWLBI-RXDQPMKGSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)11-18(22)20(16,5)12-17(19)21/h7,13,15-16,19H,6,8-12H2,1-5H3/b14-7+/t15-,16-,19-,20-/m0/s1.
What are the key properties of (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione?
(1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione has a molecular weight of 304.47 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione is sourced from PubChem (CID 14846144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).