(3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one

C12H18O2 — CID 121003783

IUPAC(3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one
SMILESO=C1CC[C@H]2C[C@@H]3CCCCC3[C@]12O
InChIInChI=1S/C12H18O2/c13-11-6-5-9-7-8-3-1-2-4-10(8)12(9,11)14/h8-10,14H,1-7H2/t8-,9-,10?,12-/m0/s1
InChIKeyMINNYGKPULGAJY-JHPJKXODSA-N
MW194.27 g/mol
LogP1.91
Rot. Bonds

About (3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one

(3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one (PubChem CID 121003783) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one.

Molecular Properties

Compound Name(3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one
PubChem CID121003783
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one
SMILESO=C1CC[C@H]2C[C@@H]3CCCCC3[C@]12O
InChIInChI=1S/C12H18O2/c13-11-6-5-9-7-8-3-1-2-4-10(8)12(9,11)14/h8-10,14H,1-7H2/t8-,9-,10?,12-/m0/s1
InChIKeyMINNYGKPULGAJY-JHPJKXODSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one
CID 10241404
(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
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
(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
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3-hydroxy-2,2-dimethylcyclooctan-1-one
CID 86182604
(6S)-11-hydroxyspiro[5.5]undecan-5-one
CID 157212438
(8S)-bicyclo[6.1.0]nonan-2-one
CID 90487048
(1R,2S,6R)-2-methylbicyclo[4.1.0]heptan-2-ol
CID 98172819
bicyclo[13.1.0]hexadecan-2-one
CID 543951
(4aS,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-1,2,3,4,4a,5,6,6a,7,9,10,10a,11,11a-tetradecahydrocyclopenta[b]phenanthren-8-one
CID 122676879

Frequently Asked Questions

What is the IUPAC name of (3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one?
The IUPAC name of (3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one (CID 121003783) is (3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one.
What is the SMILES notation for (3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one?
The canonical SMILES for (3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one is O=C1CC[C@H]2C[C@@H]3CCCCC3[C@]12O.
What is the InChIKey of (3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one?
The InChIKey is MINNYGKPULGAJY-JHPJKXODSA-N. The full InChI is InChI=1S/C12H18O2/c13-11-6-5-9-7-8-3-1-2-4-10(8)12(9,11)14/h8-10,14H,1-7H2/t8-,9-,10?,12-/m0/s1.
What are the key properties of (3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one?
(3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one has a molecular weight of 194.27 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one is sourced from PubChem (CID 121003783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).