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

C40H36O7S — CID 140546070

IUPAC[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OCC1O[C@H](Sc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C40H36O7S/c41-38(31-20-10-3-11-21-31)45-28-34-35(43-26-29-16-6-1-7-17-29)36(44-27-30-18-8-2-9-19-30)37(47-39(42)32-22-12-4-13-23-32)40(46-34)48-33-24-14-5-15-25-33/h1-25,34-37,40H,26-28H2/t34?,35-,36-,37?,40+/m0/s1
InChIKeyPMMQIJCHBLHRIZ-RIRHYEMCSA-N
MW660.79 g/mol
LogP7.76
Rot. Bonds13

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

[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 140546070) has the molecular formula C40H36O7S and a molecular weight of 660.79 g/mol. Its IUPAC name is [(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
PubChem CID140546070
Molecular FormulaC40H36O7S
Molecular Weight660.79 g/mol
Exact Mass660.22
IUPAC Name[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OCC1O[C@H](Sc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C40H36O7S/c41-38(31-20-10-3-11-21-31)45-28-34-35(43-26-29-16-6-1-7-17-29)36(44-27-30-18-8-2-9-19-30)37(47-39(42)32-22-12-4-13-23-32)40(46-34)48-33-24-14-5-15-25-33/h1-25,34-37,40H,26-28H2/t34?,35-,36-,37?,40+/m0/s1
InChIKeyPMMQIJCHBLHRIZ-RIRHYEMCSA-N
XLogP7.76
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(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,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102497407
[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11193322
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate
CID 23250965
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate (CID 140546070) is [(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate is O=C(OCC1O[C@H](Sc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The InChIKey is PMMQIJCHBLHRIZ-RIRHYEMCSA-N. The full InChI is InChI=1S/C40H36O7S/c41-38(31-20-10-3-11-21-31)45-28-34-35(43-26-29-16-6-1-7-17-29)36(44-27-30-18-8-2-9-19-30)37(47-39(42)32-22-12-4-13-23-32)40(46-34)48-33-24-14-5-15-25-33/h1-25,34-37,40H,26-28H2/t34?,35-,36-,37?,40+/m0/s1.
What are the key properties of [(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate?
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 660.79 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 140546070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).