(3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one

C20H30O4 — CID 10664463

IUPAC(3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one
SMILESC=C1[C@H]2CCC[C@@H]2[C@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@]12CC
InChIInChI=1S/C20H30O4/c1-7-19-13(6)14-9-8-10-15(14)20(19,22)18(24-12(4)5)16(17(19)21)23-11(2)3/h11-12,14-15,22H,6-10H2,1-5H3/t14-,15+,19+,20+/m1/s1
InChIKeyBCJJMGBPWVJWFJ-QBTDHISASA-N
MW334.46 g/mol
LogP3.74
Rot. Bonds5

About (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one

(3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one (PubChem CID 10664463) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one.

Molecular Properties

Compound Name(3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one
PubChem CID10664463
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one
SMILESC=C1[C@H]2CCC[C@@H]2[C@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@]12CC
InChIInChI=1S/C20H30O4/c1-7-19-13(6)14-9-8-10-15(14)20(19,22)18(24-12(4)5)16(17(19)21)23-11(2)3/h11-12,14-15,22H,6-10H2,1-5H3/t14-,15+,19+,20+/m1/s1
InChIKeyBCJJMGBPWVJWFJ-QBTDHISASA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-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 (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The IUPAC name of (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one (CID 10664463) is (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one.
What is the SMILES notation for (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The canonical SMILES for (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one is C=C1[C@H]2CCC[C@@H]2[C@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@]12CC.
What is the InChIKey of (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The InChIKey is BCJJMGBPWVJWFJ-QBTDHISASA-N. The full InChI is InChI=1S/C20H30O4/c1-7-19-13(6)14-9-8-10-15(14)20(19,22)18(24-12(4)5)16(17(19)21)23-11(2)3/h11-12,14-15,22H,6-10H2,1-5H3/t14-,15+,19+,20+/m1/s1.
What are the key properties of (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
(3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one has a molecular weight of 334.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6aR,7aS)-6a-ethyl-3b-hydroxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one is sourced from PubChem (CID 10664463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).