[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate

C32H30O8 — CID 134931104

IUPAC[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](C2CCCCC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30O8/c33-25-19-11-10-18-24(25)27-29(40-32(36)23-16-8-3-9-17-23)28(39-31(35)22-14-6-2-7-15-22)26(38-27)20-37-30(34)21-12-4-1-5-13-21/h1-9,12-17,24,26-29H,10-11,18-20H2/t24?,26-,27+,28-,29+/m1/s1
InChIKeyALKNZGVPHLUAIZ-CWIBNYTGSA-N
MW542.58 g/mol
LogP4.82
Rot. Bonds8

About [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate (PubChem CID 134931104) has the molecular formula C32H30O8 and a molecular weight of 542.58 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate
PubChem CID134931104
Molecular FormulaC32H30O8
Molecular Weight542.58 g/mol
Exact Mass542.19
IUPAC Name[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](C2CCCCC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30O8/c33-25-19-11-10-18-24(25)27-29(40-32(36)23-16-8-3-9-17-23)28(39-31(35)22-14-6-2-7-15-22)26(38-27)20-37-30(34)21-12-4-1-5-13-21/h1-9,12-17,24,26-29H,10-11,18-20H2/t24?,26-,27+,28-,29+/m1/s1
InChIKeyALKNZGVPHLUAIZ-CWIBNYTGSA-N
XLogP4.82
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate
CID 11157405
[(1S)-2-oxocyclohexyl]methyl benzoate
CID 125470780
[(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 11250165
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1R,2R,6S)-11-oxo-2-bicyclo[4.4.1]undecanyl]oxy]oxan-2-yl]methyl benzoate
CID 10700319
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate (CID 134931104) is [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](C2CCCCC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate?
The InChIKey is ALKNZGVPHLUAIZ-CWIBNYTGSA-N. The full InChI is InChI=1S/C32H30O8/c33-25-19-11-10-18-24(25)27-29(40-32(36)23-16-8-3-9-17-23)28(39-31(35)22-14-6-2-7-15-22)26(38-27)20-37-30(34)21-12-4-1-5-13-21/h1-9,12-17,24,26-29H,10-11,18-20H2/t24?,26-,27+,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate has a molecular weight of 542.58 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-oxocyclohexyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134931104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).