(1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one

C20H32O2 — CID 118720808

IUPAC(1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
SMILESC/C1=C/CC/C(C)=C/C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1=O
InChIInChI=1S/C20H32O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h8-9,14,18,22H,6-7,10-13H2,1-5H3/b15-9+,16-8-/t18-,19+,20-/m1/s1
InChIKeyMCJSLFXSJDGDHD-NGGWOXFDSA-N
MW304.47 g/mol
LogP4.83
Rot. Bonds1

About (1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one

(1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one (PubChem CID 118720808) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one.

Molecular Properties

Compound Name(1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
PubChem CID118720808
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
SMILESC/C1=C/CC/C(C)=C/C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1=O
InChIInChI=1S/C20H32O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h8-9,14,18,22H,6-7,10-13H2,1-5H3/b15-9+,16-8-/t18-,19+,20-/m1/s1
InChIKeyMCJSLFXSJDGDHD-NGGWOXFDSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one 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,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one?
The IUPAC name of (1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one (CID 118720808) is (1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one.
What is the SMILES notation for (1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one?
The canonical SMILES for (1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one is C/C1=C/CC/C(C)=C/C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1=O.
What is the InChIKey of (1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one?
The InChIKey is MCJSLFXSJDGDHD-NGGWOXFDSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h8-9,14,18,22H,6-7,10-13H2,1-5H3/b15-9+,16-8-/t18-,19+,20-/m1/s1.
What are the key properties of (1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one?
(1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one has a molecular weight of 304.47 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5E,9Z,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one is sourced from PubChem (CID 118720808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).