(1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione

C20H28O3 — CID 134837876

IUPAC(1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione
SMILESCC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@H]3C(=O)C(O)=C(C)C(=O)[C@]123
InChIInChI=1S/C20H28O3/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(22)17(21)13(5)19(23)20(14,15)16/h8,11-12,14-16,21H,6-7,9H2,1-5H3/t11-,12-,14+,15+,16+,20+/m0/s1
InChIKeyQPBAITGYXGUCGL-BOZPSNKASA-N
MW316.44 g/mol
LogP4.24
Rot. Bonds1

About (1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione

(1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione (PubChem CID 134837876) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione.

Molecular Properties

Compound Name(1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione
PubChem CID134837876
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione
SMILESCC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@H]3C(=O)C(O)=C(C)C(=O)[C@]123
InChIInChI=1S/C20H28O3/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(22)17(21)13(5)19(23)20(14,15)16/h8,11-12,14-16,21H,6-7,9H2,1-5H3/t11-,12-,14+,15+,16+,20+/m0/s1
InChIKeyQPBAITGYXGUCGL-BOZPSNKASA-N
XLogP4.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione 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,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione?
The IUPAC name of (1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione (CID 134837876) is (1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione.
What is the SMILES notation for (1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione?
The canonical SMILES for (1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione is CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@H]3C(=O)C(O)=C(C)C(=O)[C@]123.
What is the InChIKey of (1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione?
The InChIKey is QPBAITGYXGUCGL-BOZPSNKASA-N. The full InChI is InChI=1S/C20H28O3/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(22)17(21)13(5)19(23)20(14,15)16/h8,11-12,14-16,21H,6-7,9H2,1-5H3/t11-,12-,14+,15+,16+,20+/m0/s1.
What are the key properties of (1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione?
(1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione has a molecular weight of 316.44 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione is sourced from PubChem (CID 134837876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).