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

C11H16O2 — CID 10241404

IUPAC(3aS,3bR,6aS,7aS)-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+/m0/s1
InChIKeyOFTSTXNUTWWRNF-FTYOSLGDSA-N
MW180.25 g/mol
LogP1.52
Rot. Bonds

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

(3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one (PubChem CID 10241404) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one.

Molecular Properties

Compound Name(3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one
PubChem CID10241404
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aS,3bR,6aS,7aS)-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+/m0/s1
InChIKeyOFTSTXNUTWWRNF-FTYOSLGDSA-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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Related Compounds

(3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one
CID 121003783
(3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
CID 10103747
(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
CID 130815756
(1R,2S,6R)-2-methylbicyclo[4.1.0]heptan-2-ol
CID 98172819
3-hydroxycyclodecane-1,2-dione
CID 130126471
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11008821
(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one
CID 102372590
(1S,3S,7S,8R)-tricyclo[5.3.1.03,8]undecane-2,3-diol
CID 22215324
(2R,4S,8S)-2-hydroxytetracyclo[5.4.1.01,8.04,12]dodecan-11-one
CID 102514600
(2'R,5S,5'S)-2',5,5'-trimethylspiro[2,3,3a,4,5,6a-hexahydro-1H-pentalene-6,1'-cyclopentane]
CID 162269699
(1S,5R,7R)-tricyclo[5.3.1.01,5]undecan-11-ol
CID 130991380

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one?
The IUPAC name of (3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one (CID 10241404) is (3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one.
What is the SMILES notation for (3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one?
The canonical SMILES for (3aS,3bR,6aS,7aS)-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 (3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one?
The InChIKey is OFTSTXNUTWWRNF-FTYOSLGDSA-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+/m0/s1.
What are the key properties of (3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one?
(3aS,3bR,6aS,7aS)-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 (3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one is sourced from PubChem (CID 10241404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).