1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone

C20H34O3 — CID 15867197

IUPAC1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone
SMILESC=CC(C)(O)CC[C@@]1(O)[C@H](C(C)=O)CC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C20H34O3/c1-7-18(5,22)11-12-20(23)15(14(2)21)13-16-17(3,4)9-8-10-19(16,20)6/h7,15-16,22-23H,1,8-13H2,2-6H3/t15-,16?,18?,19-,20+/m0/s1
InChIKeyVQMZRHKDFCRTRN-PZABILJISA-N
MW322.49 g/mol
LogP3.88
Rot. Bonds5

About 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone

1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone (PubChem CID 15867197) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone
PubChem CID15867197
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone
SMILESC=CC(C)(O)CC[C@@]1(O)[C@H](C(C)=O)CC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C20H34O3/c1-7-18(5,22)11-12-20(23)15(14(2)21)13-16-17(3,4)9-8-10-19(16,20)6/h7,15-16,22-23H,1,8-13H2,2-6H3/t15-,16?,18?,19-,20+/m0/s1
InChIKeyVQMZRHKDFCRTRN-PZABILJISA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone 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 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone?
The IUPAC name of 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone (CID 15867197) is 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone is C=CC(C)(O)CC[C@@]1(O)[C@H](C(C)=O)CC2C(C)(C)CCC[C@@]21C.
What is the InChIKey of 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone?
The InChIKey is VQMZRHKDFCRTRN-PZABILJISA-N. The full InChI is InChI=1S/C20H34O3/c1-7-18(5,22)11-12-20(23)15(14(2)21)13-16-17(3,4)9-8-10-19(16,20)6/h7,15-16,22-23H,1,8-13H2,2-6H3/t15-,16?,18?,19-,20+/m0/s1.
What are the key properties of 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone?
1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone has a molecular weight of 322.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone is sourced from PubChem (CID 15867197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).