(3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one

C11H16O2 — CID 15737753

IUPAC(3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one
SMILESO=C1CC[C@@H]2C[C@H]3CCC[C@H]3[C@]12O
InChIInChI=1S/C11H16O2/c12-10-5-4-8-6-7-2-1-3-9(7)11(8,10)13/h7-9,13H,1-6H2/t7-,8-,9-,11+/m1/s1
InChIKeyOFTSTXNUTWWRNF-CDLYGTGVSA-N
MW180.25 g/mol
LogP1.52
Rot. Bonds

About (3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one

(3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one (PubChem CID 15737753) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one.

Molecular Properties

Compound Name(3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one
PubChem CID15737753
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one
SMILESO=C1CC[C@@H]2C[C@H]3CCC[C@H]3[C@]12O
InChIInChI=1S/C11H16O2/c12-10-5-4-8-6-7-2-1-3-9(7)11(8,10)13/h7-9,13H,1-6H2/t7-,8-,9-,11+/m1/s1
InChIKeyOFTSTXNUTWWRNF-CDLYGTGVSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one?
The IUPAC name of (3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one (CID 15737753) is (3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one.
What is the SMILES notation for (3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one?
The canonical SMILES for (3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one is O=C1CC[C@@H]2C[C@H]3CCC[C@H]3[C@]12O.
What is the InChIKey of (3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one?
The InChIKey is OFTSTXNUTWWRNF-CDLYGTGVSA-N. The full InChI is InChI=1S/C11H16O2/c12-10-5-4-8-6-7-2-1-3-9(7)11(8,10)13/h7-9,13H,1-6H2/t7-,8-,9-,11+/m1/s1.
What are the key properties of (3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one?
(3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one has a molecular weight of 180.25 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,6aR,7aR)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one is sourced from PubChem (CID 15737753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).