(1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one

C20H28O — CID 10424032

IUPAC(1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one
SMILESC=C1CCC2=C3[C@H]1[C@@H](C=C(C)C)C(=O)[C@@H](C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C20H28O/c1-11(2)10-17-18-13(4)7-8-15-12(3)6-9-16(19(15)18)14(5)20(17)21/h10,12,14,16-18H,4,6-9H2,1-3,5H3/t12-,14+,16+,17-,18-/m1/s1
InChIKeyCLCADWBFWGLAJS-QGULPLLQSA-N
MW284.44 g/mol
LogP5.10
Rot. Bonds1

About (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one

(1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one (PubChem CID 10424032) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one.

Molecular Properties

Compound Name(1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one
PubChem CID10424032
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one
SMILESC=C1CCC2=C3[C@H]1[C@@H](C=C(C)C)C(=O)[C@@H](C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C20H28O/c1-11(2)10-17-18-13(4)7-8-15-12(3)6-9-16(19(15)18)14(5)20(17)21/h10,12,14,16-18H,4,6-9H2,1-3,5H3/t12-,14+,16+,17-,18-/m1/s1
InChIKeyCLCADWBFWGLAJS-QGULPLLQSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-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 (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one?
The IUPAC name of (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one (CID 10424032) is (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one.
What is the SMILES notation for (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one?
The canonical SMILES for (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one is C=C1CCC2=C3[C@H]1[C@@H](C=C(C)C)C(=O)[C@@H](C)[C@@H]3CC[C@H]2C.
What is the InChIKey of (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one?
The InChIKey is CLCADWBFWGLAJS-QGULPLLQSA-N. The full InChI is InChI=1S/C20H28O/c1-11(2)10-17-18-13(4)7-8-15-12(3)6-9-16(19(15)18)14(5)20(17)21/h10,12,14,16-18H,4,6-9H2,1-3,5H3/t12-,14+,16+,17-,18-/m1/s1.
What are the key properties of (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one?
(1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one has a molecular weight of 284.44 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one is sourced from PubChem (CID 10424032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).