(3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one

C12H14O2 — CID 25067721

IUPAC(3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one
SMILESCC1=C[C@@]2(O)[C@H](C=C3CCC[C@H]32)C1=O
InChIInChI=1S/C12H14O2/c1-7-6-12(14)9-4-2-3-8(9)5-10(12)11(7)13/h5-6,9-10,14H,2-4H2,1H3/t9-,10-,12+/m1/s1
InChIKeyOVHRUXYZSNYVPI-FOGDFJRCSA-N
MW190.24 g/mol
LogP1.60
Rot. Bonds

About (3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one

(3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one (PubChem CID 25067721) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one.

Molecular Properties

Compound Name(3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one
PubChem CID25067721
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one
SMILESCC1=C[C@@]2(O)[C@H](C=C3CCC[C@H]32)C1=O
InChIInChI=1S/C12H14O2/c1-7-6-12(14)9-4-2-3-8(9)5-10(12)11(7)13/h5-6,9-10,14H,2-4H2,1H3/t9-,10-,12+/m1/s1
InChIKeyOVHRUXYZSNYVPI-FOGDFJRCSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.60
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,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The IUPAC name of (3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one (CID 25067721) is (3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one.
What is the SMILES notation for (3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The canonical SMILES for (3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one is CC1=C[C@@]2(O)[C@H](C=C3CCC[C@H]32)C1=O.
What is the InChIKey of (3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The InChIKey is OVHRUXYZSNYVPI-FOGDFJRCSA-N. The full InChI is InChI=1S/C12H14O2/c1-7-6-12(14)9-4-2-3-8(9)5-10(12)11(7)13/h5-6,9-10,14H,2-4H2,1H3/t9-,10-,12+/m1/s1.
What are the key properties of (3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
(3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one has a molecular weight of 190.24 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,6aS)-3b-hydroxy-5-methyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[a]pentalen-6-one is sourced from PubChem (CID 25067721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).