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

C28H26O7S — CID 71122940

IUPAC[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1C(OC(=O)c2ccccc2)[C@H](Sc2ccccc2)OC(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O7S/c1-18-23(34-26(30)20-12-6-3-7-13-20)24(33-19(2)29)25(35-27(31)21-14-8-4-9-15-21)28(32-18)36-22-16-10-5-11-17-22/h3-18,23-25,28H,1-2H3/t18?,23-,24-,25?,28-/m0/s1
InChIKeyYISFVISFGBLGCL-SGAJXTHKSA-N
MW506.58 g/mol
LogP4.91
Rot. Bonds7

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

[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate (PubChem CID 71122940) has the molecular formula C28H26O7S and a molecular weight of 506.58 g/mol. Its IUPAC name is [(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
PubChem CID71122940
Molecular FormulaC28H26O7S
Molecular Weight506.58 g/mol
Exact Mass506.14
IUPAC Name[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1C(OC(=O)c2ccccc2)[C@H](Sc2ccccc2)OC(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O7S/c1-18-23(34-26(30)20-12-6-3-7-13-20)24(33-19(2)29)25(35-27(31)21-14-8-4-9-15-21)28(32-18)36-22-16-10-5-11-17-22/h3-18,23-25,28H,1-2H3/t18?,23-,24-,25?,28-/m0/s1
InChIKeyYISFVISFGBLGCL-SGAJXTHKSA-N
XLogP4.91
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate
CID 58784418
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
CID 163339393
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 102010345
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177737
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177734
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate (CID 71122940) is [(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate is CC(=O)O[C@@H]1C(OC(=O)c2ccccc2)[C@H](Sc2ccccc2)OC(C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
The InChIKey is YISFVISFGBLGCL-SGAJXTHKSA-N. The full InChI is InChI=1S/C28H26O7S/c1-18-23(34-26(30)20-12-6-3-7-13-20)24(33-19(2)29)25(35-27(31)21-14-8-4-9-15-21)28(32-18)36-22-16-10-5-11-17-22/h3-18,23-25,28H,1-2H3/t18?,23-,24-,25?,28-/m0/s1.
What are the key properties of [(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate has a molecular weight of 506.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 71122940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).