(3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one

C20H30O2 — CID 16728494

IUPAC(3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one
SMILESCC1=CC[C@]2(C)CC(=O)[C@@]3(C)[C@H](C(C(C)C)=C[C@@H]3O)[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-12(2)14-10-16(21)20(5)17(22)11-19(4)9-8-13(3)6-7-15(19)18(14)20/h8,10,12,15-16,18,21H,6-7,9,11H2,1-5H3/t15-,16+,18-,19-,20+/m1/s1
InChIKeyPBEYLMVMYGFLGB-LHDHZVESSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds1

About (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one

(3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one (PubChem CID 16728494) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one.

Molecular Properties

Compound Name(3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one
PubChem CID16728494
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one
SMILESCC1=CC[C@]2(C)CC(=O)[C@@]3(C)[C@H](C(C(C)C)=C[C@@H]3O)[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-12(2)14-10-16(21)20(5)17(22)11-19(4)9-8-13(3)6-7-15(19)18(14)20/h8,10,12,15-16,18,21H,6-7,9,11H2,1-5H3/t15-,16+,18-,19-,20+/m1/s1
InChIKeyPBEYLMVMYGFLGB-LHDHZVESSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-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 (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one?
The IUPAC name of (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one (CID 16728494) is (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one.
What is the SMILES notation for (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one?
The canonical SMILES for (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one is CC1=CC[C@]2(C)CC(=O)[C@@]3(C)[C@H](C(C(C)C)=C[C@@H]3O)[C@H]2CC1.
What is the InChIKey of (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one?
The InChIKey is PBEYLMVMYGFLGB-LHDHZVESSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)14-10-16(21)20(5)17(22)11-19(4)9-8-13(3)6-7-15(19)18(14)20/h8,10,12,15-16,18,21H,6-7,9,11H2,1-5H3/t15-,16+,18-,19-,20+/m1/s1.
What are the key properties of (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one?
(3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one has a molecular weight of 302.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one is sourced from PubChem (CID 16728494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).