[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate

C29H26O9 — CID 68584454

IUPAC[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C29H26O9/c1-19(30)35-28-29(2,38-27(33)22-16-10-5-11-17-22)24(37-26(32)21-14-8-4-9-15-21)23(36-28)18-34-25(31)20-12-6-3-7-13-20/h3-17,23-24,28H,18H2,1-2H3/t23-,24-,28+,29-/m1/s1
InChIKeyOMIOWZUHHHRMHH-VZTBDOQQSA-N
MW518.52 g/mol
LogP3.97
Rot. Bonds8

About [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 68584454) has the molecular formula C29H26O9 and a molecular weight of 518.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
PubChem CID68584454
Molecular FormulaC29H26O9
Molecular Weight518.52 g/mol
Exact Mass518.16
IUPAC Name[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C29H26O9/c1-19(30)35-28-29(2,38-27(33)22-16-10-5-11-17-22)24(37-26(32)21-14-8-4-9-15-21)23(36-28)18-34-25(31)20-12-6-3-7-13-20/h3-17,23-24,28H,18H2,1-2H3/t23-,24-,28+,29-/m1/s1
InChIKeyOMIOWZUHHHRMHH-VZTBDOQQSA-N
XLogP3.97
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 22896141
[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate
CID 90246566
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 141094004
[(2R,3S,4R)-3-benzoyloxy-4-ethenyl-5-methoxy-4-methyloxolan-2-yl]methyl benzoate
CID 134352866
[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
CID 134864803
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (CID 68584454) is [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is OMIOWZUHHHRMHH-VZTBDOQQSA-N. The full InChI is InChI=1S/C29H26O9/c1-19(30)35-28-29(2,38-27(33)22-16-10-5-11-17-22)24(37-26(32)21-14-8-4-9-15-21)23(36-28)18-34-25(31)20-12-6-3-7-13-20/h3-17,23-24,28H,18H2,1-2H3/t23-,24-,28+,29-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 518.52 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 68584454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).