(3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one

C14H22O — CID 58067883

IUPAC(3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
SMILESCC(C)=C[C@@H]1CC[C@@H](C)[C@H]2CCC(=O)C12
InChIInChI=1S/C14H22O/c1-9(2)8-11-5-4-10(3)12-6-7-13(15)14(11)12/h8,10-12,14H,4-7H2,1-3H3/t10-,11+,12-,14?/m1/s1
InChIKeyQHSIVJRINQDVGY-JIROBOQZSA-N
MW206.33 g/mol
LogP3.59
Rot. Bonds1

About (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one

(3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one (PubChem CID 58067883) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one.

Molecular Properties

Compound Name(3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
PubChem CID58067883
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
SMILESCC(C)=C[C@@H]1CC[C@@H](C)[C@H]2CCC(=O)C12
InChIInChI=1S/C14H22O/c1-9(2)8-11-5-4-10(3)12-6-7-13(15)14(11)12/h8,10-12,14H,4-7H2,1-3H3/t10-,11+,12-,14?/m1/s1
InChIKeyQHSIVJRINQDVGY-JIROBOQZSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-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 (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The IUPAC name of (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one (CID 58067883) is (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one.
What is the SMILES notation for (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The canonical SMILES for (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one is CC(C)=C[C@@H]1CC[C@@H](C)[C@H]2CCC(=O)C12.
What is the InChIKey of (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The InChIKey is QHSIVJRINQDVGY-JIROBOQZSA-N. The full InChI is InChI=1S/C14H22O/c1-9(2)8-11-5-4-10(3)12-6-7-13(15)14(11)12/h8,10-12,14H,4-7H2,1-3H3/t10-,11+,12-,14?/m1/s1.
What are the key properties of (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
(3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one is sourced from PubChem (CID 58067883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).