[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate

C35H30O10 — CID 91284677

IUPAC[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
SMILESCOC1(COC(=O)c2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H30O10/c1-40-35(23-41-31(36)24-14-6-2-7-15-24)30(45-34(39)27-20-12-5-13-21-27)29(44-33(38)26-18-10-4-11-19-26)28(22-42-35)43-32(37)25-16-8-3-9-17-25/h2-21,28-30H,22-23H2,1H3/t28-,29-,30+,35?/m1/s1
InChIKeyUEFSISMQZILPCP-LIGYMQFISA-N
MW610.62 g/mol
LogP4.89
Rot. Bonds10

About [(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate

[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate (PubChem CID 91284677) has the molecular formula C35H30O10 and a molecular weight of 610.62 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
PubChem CID91284677
Molecular FormulaC35H30O10
Molecular Weight610.62 g/mol
Exact Mass610.18
IUPAC Name[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
SMILESCOC1(COC(=O)c2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H30O10/c1-40-35(23-41-31(36)24-14-6-2-7-15-24)30(45-34(39)27-20-12-5-13-21-27)29(44-33(38)26-18-10-4-11-19-26)28(22-42-35)43-32(37)25-16-8-3-9-17-25/h2-21,28-30H,22-23H2,1H3/t28-,29-,30+,35?/m1/s1
InChIKeyUEFSISMQZILPCP-LIGYMQFISA-N
XLogP4.89
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate
CID 132991465
[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate
CID 18632083
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
CID 141187477
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
CID 59509731
[(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate
CID 10815303
[(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate
CID 102035211
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 88591087
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate (CID 91284677) is [(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate is COC1(COC(=O)c2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate?
The InChIKey is UEFSISMQZILPCP-LIGYMQFISA-N. The full InChI is InChI=1S/C35H30O10/c1-40-35(23-41-31(36)24-14-6-2-7-15-24)30(45-34(39)27-20-12-5-13-21-27)29(44-33(38)26-18-10-4-11-19-26)28(22-42-35)43-32(37)25-16-8-3-9-17-25/h2-21,28-30H,22-23H2,1H3/t28-,29-,30+,35?/m1/s1.
What are the key properties of [(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate?
[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 610.62 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 91284677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).