(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one

C19H30O2 — CID 71507798

IUPAC(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one
SMILESCC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@@](C)(O)[C@H]3CCC(=O)[C@@H]1[C@H]23
InChIInChI=1S/C19H30O2/c1-11(2)9-13-10-12(3)14-7-8-19(4,21)15-5-6-16(20)17(13)18(14)15/h9,12-15,17-18,21H,5-8,10H2,1-4H3/t12-,13-,14+,15-,17+,18+,19+/m0/s1
InChIKeySVRFMMHXRHTASG-BYLAAXHHSA-N
MW290.45 g/mol
LogP3.98
Rot. Bonds1

About (3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one

(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one (PubChem CID 71507798) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one.

Molecular Properties

Compound Name(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one
PubChem CID71507798
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one
SMILESCC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@@](C)(O)[C@H]3CCC(=O)[C@@H]1[C@H]23
InChIInChI=1S/C19H30O2/c1-11(2)9-13-10-12(3)14-7-8-19(4,21)15-5-6-16(20)17(13)18(14)15/h9,12-15,17-18,21H,5-8,10H2,1-4H3/t12-,13-,14+,15-,17+,18+,19+/m0/s1
InChIKeySVRFMMHXRHTASG-BYLAAXHHSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide
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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one?
The IUPAC name of (3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one (CID 71507798) is (3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one.
What is the SMILES notation for (3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one?
The canonical SMILES for (3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one is CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@@](C)(O)[C@H]3CCC(=O)[C@@H]1[C@H]23.
What is the InChIKey of (3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one?
The InChIKey is SVRFMMHXRHTASG-BYLAAXHHSA-N. The full InChI is InChI=1S/C19H30O2/c1-11(2)9-13-10-12(3)14-7-8-19(4,21)15-5-6-16(20)17(13)18(14)15/h9,12-15,17-18,21H,5-8,10H2,1-4H3/t12-,13-,14+,15-,17+,18+,19+/m0/s1.
What are the key properties of (3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one?
(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one has a molecular weight of 290.45 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one is sourced from PubChem (CID 71507798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).