[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate

C28H24O9 — CID 22896141

IUPAC[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C28H24O9/c1-18(29)35-27-28(33,23(30)19-11-5-2-6-12-19)24(37-26(32)21-15-9-4-10-16-21)22(36-27)17-34-25(31)20-13-7-3-8-14-20/h2-16,22,24,27,33H,17H2,1H3/t22-,24-,27?,28-/m0/s1
InChIKeyRHZLSDMPCYMDBS-QKKKVNQJSA-N
MW504.49 g/mol
LogP2.97
Rot. Bonds8

About [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate

[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 22896141) has the molecular formula C28H24O9 and a molecular weight of 504.49 g/mol. Its IUPAC name is [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID22896141
Molecular FormulaC28H24O9
Molecular Weight504.49 g/mol
Exact Mass504.14
IUPAC Name[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C28H24O9/c1-18(29)35-27-28(33,23(30)19-11-5-2-6-12-19)24(37-26(32)21-15-9-4-10-16-21)22(36-27)17-34-25(31)20-13-7-3-8-14-20/h2-16,22,24,27,33H,17H2,1H3/t22-,24-,27?,28-/m0/s1
InChIKeyRHZLSDMPCYMDBS-QKKKVNQJSA-N
XLogP2.97
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
CID 123913248
[(2R,3S,4R)-3-benzoyloxy-4-ethenyl-5-methoxy-4-methyloxolan-2-yl]methyl benzoate
CID 134352866
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
CID 139537448
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate (CID 22896141) is [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate is CC(=O)OC1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is RHZLSDMPCYMDBS-QKKKVNQJSA-N. The full InChI is InChI=1S/C28H24O9/c1-18(29)35-27-28(33,23(30)19-11-5-2-6-12-19)24(37-26(32)21-15-9-4-10-16-21)22(36-27)17-34-25(31)20-13-7-3-8-14-20/h2-16,22,24,27,33H,17H2,1H3/t22-,24-,27?,28-/m0/s1.
What are the key properties of [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 504.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 22896141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).