[(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate

C14H20O4 — CID 10083563

IUPAC[(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate
SMILESCC(=O)O[C@]12CCC[C@H]1C(=O)[C@@]1(O)CCCC[C@@H]21
InChIInChI=1S/C14H20O4/c1-9(15)18-14-8-4-5-10(14)12(16)13(17)7-3-2-6-11(13)14/h10-11,17H,2-8H2,1H3/t10-,11+,13+,14+/m0/s1
InChIKeyHGWXDONQHVGOJW-OIMNJJJWSA-N
MW252.31 g/mol
LogP1.59
Rot. Bonds1

About [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate

[(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate (PubChem CID 10083563) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate.

Molecular Properties

Compound Name[(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate
PubChem CID10083563
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate
SMILESCC(=O)O[C@]12CCC[C@H]1C(=O)[C@@]1(O)CCCC[C@@H]21
InChIInChI=1S/C14H20O4/c1-9(15)18-14-8-4-5-10(14)12(16)13(17)7-3-2-6-11(13)14/h10-11,17H,2-8H2,1H3/t10-,11+,13+,14+/m0/s1
InChIKeyHGWXDONQHVGOJW-OIMNJJJWSA-N
XLogP1.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate with MolForge

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Related Compounds

[(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
CID 139053699
[(1S,2R,7S,8R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
CID 177404230
7-oxabicyclo[4.1.0]heptan-1-yl acetate
CID 539060
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
(1-tert-butylcyclopentyl) acetate
CID 58430277
(1-cyclohexylcyclopentyl) acetate
CID 12039389
(1-hydroxycyclooctyl) acetate
CID 91039609
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397
methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 139036672
(1-hydroxy-3-methylcyclohexyl) acetate
CID 174818482
(1-cyclobutylcyclopentyl) acetate
CID 177097462

Frequently Asked Questions

What is the IUPAC name of [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate?
The IUPAC name of [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate (CID 10083563) is [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate.
What is the SMILES notation for [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate?
The canonical SMILES for [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate is CC(=O)O[C@]12CCC[C@H]1C(=O)[C@@]1(O)CCCC[C@@H]21.
What is the InChIKey of [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate?
The InChIKey is HGWXDONQHVGOJW-OIMNJJJWSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(15)18-14-8-4-5-10(14)12(16)13(17)7-3-2-6-11(13)14/h10-11,17H,2-8H2,1H3/t10-,11+,13+,14+/m0/s1.
What are the key properties of [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate?
[(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate has a molecular weight of 252.31 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate is sourced from PubChem (CID 10083563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).