(1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one

C18H28O3 — CID 25215563

IUPAC(1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one
SMILESCCC(=O)[C@@]12C(=O)[C@](C)(O)CC[C@@H]1[C@@H](C)C[C@H]2C=C(C)C
InChIInChI=1S/C18H28O3/c1-6-15(19)18-13(9-11(2)3)10-12(4)14(18)7-8-17(5,21)16(18)20/h9,12-14,21H,6-8,10H2,1-5H3/t12-,13+,14+,17+,18-/m0/s1
InChIKeyOVJQXJFASKBALI-HFGWPOCOSA-N
MW292.42 g/mol
LogP3.30
Rot. Bonds3

About (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one

(1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one (PubChem CID 25215563) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name(1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one
PubChem CID25215563
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one
SMILESCCC(=O)[C@@]12C(=O)[C@](C)(O)CC[C@@H]1[C@@H](C)C[C@H]2C=C(C)C
InChIInChI=1S/C18H28O3/c1-6-15(19)18-13(9-11(2)3)10-12(4)14(18)7-8-17(5,21)16(18)20/h9,12-14,21H,6-8,10H2,1-5H3/t12-,13+,14+,17+,18-/m0/s1
InChIKeyOVJQXJFASKBALI-HFGWPOCOSA-N
XLogP3.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-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 (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one?
The IUPAC name of (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one (CID 25215563) is (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one.
What is the SMILES notation for (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one?
The canonical SMILES for (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one is CCC(=O)[C@@]12C(=O)[C@](C)(O)CC[C@@H]1[C@@H](C)C[C@H]2C=C(C)C.
What is the InChIKey of (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one?
The InChIKey is OVJQXJFASKBALI-HFGWPOCOSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-15(19)18-13(9-11(2)3)10-12(4)14(18)7-8-17(5,21)16(18)20/h9,12-14,21H,6-8,10H2,1-5H3/t12-,13+,14+,17+,18-/m0/s1.
What are the key properties of (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one?
(1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one has a molecular weight of 292.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one is sourced from PubChem (CID 25215563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).