[(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate

C16H18O5 — CID 134942549

IUPAC[(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate
SMILESCC(=O)[C@H]1[C@H](COC(=O)c2ccccc2)CC(=O)[C@]1(C)O
InChIInChI=1S/C16H18O5/c1-10(17)14-12(8-13(18)16(14,2)20)9-21-15(19)11-6-4-3-5-7-11/h3-7,12,14,20H,8-9H2,1-2H3/t12-,14-,16-/m0/s1
InChIKeyHSKVUMHLCYPMIU-NOLJZWGESA-N
MW290.31 g/mol
LogP1.39
Rot. Bonds4

About [(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate

[(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate (PubChem CID 134942549) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate
PubChem CID134942549
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate
SMILESCC(=O)[C@H]1[C@H](COC(=O)c2ccccc2)CC(=O)[C@]1(C)O
InChIInChI=1S/C16H18O5/c1-10(17)14-12(8-13(18)16(14,2)20)9-21-15(19)11-6-4-3-5-7-11/h3-7,12,14,20H,8-9H2,1-2H3/t12-,14-,16-/m0/s1
InChIKeyHSKVUMHLCYPMIU-NOLJZWGESA-N
XLogP1.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R,4S,5S,6R,7R,9R,10S,11S,13R,15R)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-10-yl] benzoate
CID 636997
Kansuinin A
CID 11366139
2,5,8,9-tetracetoxy-15-hydroxy-3-benzoyloxyacetoxy-7-isobutyroyloxy-14-oxojatropha-6(17),11E-diene
CID 15381610
Pubescenol
CID 11433490
[(1S,2S,3aR,5E,7S,9R,11R,12E,13aS)-3a,9,11-triacetyloxy-7-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 168288278
[(1R,3E,9R,10E,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 75368725
[(1S,2S,3aR,4R,5R,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 10579666
[(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate
CID 134133620
[(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate
CID 155537073
[(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
CID 155550684
[(1R,3E,5R,7S,9R,11R,12S,13S,14S)-1,9-diacetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
CID 155569274
[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-3a,9,10,13-tetraacetyloxy-1-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 156014175

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate?
The IUPAC name of [(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate (CID 134942549) is [(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate.
What is the SMILES notation for [(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate?
The canonical SMILES for [(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate is CC(=O)[C@H]1[C@H](COC(=O)c2ccccc2)CC(=O)[C@]1(C)O.
What is the InChIKey of [(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate?
The InChIKey is HSKVUMHLCYPMIU-NOLJZWGESA-N. The full InChI is InChI=1S/C16H18O5/c1-10(17)14-12(8-13(18)16(14,2)20)9-21-15(19)11-6-4-3-5-7-11/h3-7,12,14,20H,8-9H2,1-2H3/t12-,14-,16-/m0/s1.
What are the key properties of [(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate?
[(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate has a molecular weight of 290.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate is sourced from PubChem (CID 134942549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).