[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate

C40H32O9S — CID 102302505

IUPAC[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O9S/c41-36(27-16-6-1-7-17-27)45-26-32-33(47-37(42)28-18-8-2-9-19-28)34(48-38(43)29-20-10-3-11-21-29)35(49-39(44)30-22-12-4-13-23-30)40(46-32)50-31-24-14-5-15-25-31/h1-25,32-35,40H,26H2/t32-,33-,34+,35-,40?/m1/s1
InChIKeyLQHXMOXAHUOIQL-BAENJNJWSA-N
MW688.75 g/mol
LogP7.04
Rot. Bonds11

About [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 102302505) has the molecular formula C40H32O9S and a molecular weight of 688.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
PubChem CID102302505
Molecular FormulaC40H32O9S
Molecular Weight688.75 g/mol
Exact Mass688.18
IUPAC Name[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O9S/c41-36(27-16-6-1-7-17-27)45-26-32-33(47-37(42)28-18-8-2-9-19-28)34(48-38(43)29-20-10-3-11-21-29)35(49-39(44)30-22-12-4-13-23-30)40(46-32)50-31-24-14-5-15-25-31/h1-25,32-35,40H,26H2/t32-,33-,34+,35-,40?/m1/s1
InChIKeyLQHXMOXAHUOIQL-BAENJNJWSA-N
XLogP7.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate
CID 570155
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11664564
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71490751
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71713099
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate
CID 169247052
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 102232517
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate (CID 102302505) is [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The InChIKey is LQHXMOXAHUOIQL-BAENJNJWSA-N. The full InChI is InChI=1S/C40H32O9S/c41-36(27-16-6-1-7-17-27)45-26-32-33(47-37(42)28-18-8-2-9-19-28)34(48-38(43)29-20-10-3-11-21-29)35(49-39(44)30-22-12-4-13-23-30)40(46-32)50-31-24-14-5-15-25-31/h1-25,32-35,40H,26H2/t32-,33-,34+,35-,40?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 688.75 g/mol, XLogP of 7.04, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 102302505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).