(3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one

C15H20O2 — CID 56962379

IUPAC(3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one
SMILESC=C1C(=O)C=C2C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C
InChIInChI=1S/C15H20O2/c1-9-11(16)5-10-6-15(17)8-13(2,3)7-12(15)14(9,10)4/h5,12,17H,1,6-8H2,2-4H3/t12-,14+,15+/m0/s1
InChIKeyCJYQFZYTBTVSGC-NWANDNLSSA-N
MW232.32 g/mol
LogP2.63
Rot. Bonds

About (3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one

(3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one (PubChem CID 56962379) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one
PubChem CID56962379
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one
SMILESC=C1C(=O)C=C2C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C
InChIInChI=1S/C15H20O2/c1-9-11(16)5-10-6-15(17)8-13(2,3)7-12(15)14(9,10)4/h5,12,17H,1,6-8H2,2-4H3/t12-,14+,15+/m0/s1
InChIKeyCJYQFZYTBTVSGC-NWANDNLSSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one (CID 56962379) is (3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one is C=C1C(=O)C=C2C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C.
What is the InChIKey of (3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one?
The InChIKey is CJYQFZYTBTVSGC-NWANDNLSSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-11(16)5-10-6-15(17)8-13(2,3)7-12(15)14(9,10)4/h5,12,17H,1,6-8H2,2-4H3/t12-,14+,15+/m0/s1.
What are the key properties of (3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one?
(3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one has a molecular weight of 232.32 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,6aS)-6a-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,7-tetrahydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 56962379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).