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

C33H26O8S — CID 15929772

IUPAC[(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](Sc2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26O8S/c34-27-29(41-32(37)24-17-9-3-10-18-24)28(40-31(36)23-15-7-2-8-16-23)26(21-38-30(35)22-13-5-1-6-14-22)39-33(27)42-25-19-11-4-12-20-25/h1-20,26,28-29,33H,21H2/t26-,28-,29-,33+/m1/s1
InChIKeyBCYQDOJFMNJTMJ-SQBYSBBASA-N
MW582.63 g/mol
LogP5.38
Rot. Bonds9

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

[(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 15929772) has the molecular formula C33H26O8S and a molecular weight of 582.63 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate
PubChem CID15929772
Molecular FormulaC33H26O8S
Molecular Weight582.63 g/mol
Exact Mass582.13
IUPAC Name[(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](Sc2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26O8S/c34-27-29(41-32(37)24-17-9-3-10-18-24)28(40-31(36)23-15-7-2-8-16-23)26(21-38-30(35)22-13-5-1-6-14-22)39-33(27)42-25-19-11-4-12-20-25/h1-20,26,28-29,33H,21H2/t26-,28-,29-,33+/m1/s1
InChIKeyBCYQDOJFMNJTMJ-SQBYSBBASA-N
XLogP5.38
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 11422317
methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134148701
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 11238760
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
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Rhamnose tetrabenzoate
CID 88449593
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate
CID 90812635
2,3-Dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 5351228
(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate
CID 58784426
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CID 169700412
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate
CID 175894103

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate (CID 15929772) is [(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](Sc2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The InChIKey is BCYQDOJFMNJTMJ-SQBYSBBASA-N. The full InChI is InChI=1S/C33H26O8S/c34-27-29(41-32(37)24-17-9-3-10-18-24)28(40-31(36)23-15-7-2-8-16-23)26(21-38-30(35)22-13-5-1-6-14-22)39-33(27)42-25-19-11-4-12-20-25/h1-20,26,28-29,33H,21H2/t26-,28-,29-,33+/m1/s1.
What are the key properties of [(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate?
[(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 582.63 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6S)-3,4-dibenzoyloxy-5-oxo-6-phenylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 15929772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).