(3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one

C15H24O2 — CID 11031886

IUPAC(3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)CCC=C2CC(=O)C1
InChIInChI=1S/C15H24O2/c1-14(2,17)11-6-8-15(3)7-4-5-12(15)10-13(16)9-11/h5,11,17H,4,6-10H2,1-3H3/t11-,15-/m1/s1
InChIKeyOCPMBSGYTVUCJD-IAQYHMDHSA-N
MW236.35 g/mol
LogP3.24
Rot. Bonds1

About (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one

(3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one (PubChem CID 11031886) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one.

Molecular Properties

Compound Name(3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one
PubChem CID11031886
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)CCC=C2CC(=O)C1
InChIInChI=1S/C15H24O2/c1-14(2,17)11-6-8-15(3)7-4-5-12(15)10-13(16)9-11/h5,11,17H,4,6-10H2,1-3H3/t11-,15-/m1/s1
InChIKeyOCPMBSGYTVUCJD-IAQYHMDHSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one?
The IUPAC name of (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one (CID 11031886) is (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one.
What is the SMILES notation for (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one?
The canonical SMILES for (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one is CC(C)(O)[C@@H]1CC[C@@]2(C)CCC=C2CC(=O)C1.
What is the InChIKey of (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one?
The InChIKey is OCPMBSGYTVUCJD-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H24O2/c1-14(2,17)11-6-8-15(3)7-4-5-12(15)10-13(16)9-11/h5,11,17H,4,6-10H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one?
(3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one has a molecular weight of 236.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one is sourced from PubChem (CID 11031886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).