(3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one

C15H24O2 — CID 135045786

IUPAC(3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one
SMILESC=C1CC[C@@H]2[C@H](CO)[C@@H](C(C)C)CC(=O)[C@]12C
InChIInChI=1S/C15H24O2/c1-9(2)11-7-14(17)15(4)10(3)5-6-13(15)12(11)8-16/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,15-/m1/s1
InChIKeySLVOOYPOTQGEAN-RGCMKSIDSA-N
MW236.35 g/mol
LogP2.81
Rot. Bonds2

About (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one

(3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one (PubChem CID 135045786) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name(3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one
PubChem CID135045786
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one
SMILESC=C1CC[C@@H]2[C@H](CO)[C@@H](C(C)C)CC(=O)[C@]12C
InChIInChI=1S/C15H24O2/c1-9(2)11-7-14(17)15(4)10(3)5-6-13(15)12(11)8-16/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,15-/m1/s1
InChIKeySLVOOYPOTQGEAN-RGCMKSIDSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-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 (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one?
The IUPAC name of (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one (CID 135045786) is (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one.
What is the SMILES notation for (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one?
The canonical SMILES for (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one is C=C1CC[C@@H]2[C@H](CO)[C@@H](C(C)C)CC(=O)[C@]12C.
What is the InChIKey of (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one?
The InChIKey is SLVOOYPOTQGEAN-RGCMKSIDSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-7-14(17)15(4)10(3)5-6-13(15)12(11)8-16/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,15-/m1/s1.
What are the key properties of (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one?
(3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one has a molecular weight of 236.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one is sourced from PubChem (CID 135045786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).