(3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one

C15H22O2 — CID 12046169

IUPAC(3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one
SMILESC=C1C(=O)C[C@@H]2C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@]12C
InChIInChI=1S/C15H22O2/c1-8-11(16)6-10-5-9-7-14(2,3)13(17)12(9)15(8,10)4/h9-10,12-13,17H,1,5-7H2,2-4H3/t9-,10-,12-,13+,15+/m0/s1
InChIKeyXNWLFJPSLIQOFL-ZWHRIJBZSA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds

About (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one

(3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one (PubChem CID 12046169) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one
PubChem CID12046169
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one
SMILESC=C1C(=O)C[C@@H]2C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@]12C
InChIInChI=1S/C15H22O2/c1-8-11(16)6-10-5-9-7-14(2,3)13(17)12(9)15(8,10)4/h9-10,12-13,17H,1,5-7H2,2-4H3/t9-,10-,12-,13+,15+/m0/s1
InChIKeyXNWLFJPSLIQOFL-ZWHRIJBZSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one with MolForge

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Related Compounds

Cucumin F
CID 10752178
Conidiogenone G
CID 25223314
Phomalairdenone A
CID 100996461
Phomalairdenone B
CID 139587889
Hirsutanol D
CID 10704869
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-hydroxy-5,9-dimethyl-
CID 592091
(1S,5S,8S)-10-hydroxy-3,3,5-trimethyltricyclo[6.3.0.01,5]undecan-2-one
CID 16751416
(1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one
CID 134951198
(5S,8S)-10-hydroxy-3,3,5-trimethyltricyclo[6.3.0.01,5]undecan-2-one
CID 135038511
(3aR,6aS)-5-hydroxy-4,4-dimethyltetrahydro-1H,4H-3a,6a-propanopentalen-1-one
CID 162786825
(1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one
CID 90662211
Antrodiellin C
CID 170990122

Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one?
The IUPAC name of (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one (CID 12046169) is (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one?
The canonical SMILES for (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one is C=C1C(=O)C[C@@H]2C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@]12C.
What is the InChIKey of (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one?
The InChIKey is XNWLFJPSLIQOFL-ZWHRIJBZSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-11(16)6-10-5-9-7-14(2,3)13(17)12(9)15(8,10)4/h9-10,12-13,17H,1,5-7H2,2-4H3/t9-,10-,12-,13+,15+/m0/s1.
What are the key properties of (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one?
(3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one is sourced from PubChem (CID 12046169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).