[(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate

C24H26O7S — CID 90847284

IUPAC[(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)CO[C@H]1SC(C)C
InChIInChI=1S/C24H26O7S/c1-15(2)32-24-21(29-16(3)25)20(31-23(27)18-12-8-5-9-13-18)19(14-28-24)30-22(26)17-10-6-4-7-11-17/h4-13,15,19-21,24H,14H2,1-3H3/t19-,20+,21-,24+/m1/s1
InChIKeyIWZUTTJOJYNDEK-WHLIWEHUSA-N
MW458.53 g/mol
LogP3.87
Rot. Bonds7

About [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate

[(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate (PubChem CID 90847284) has the molecular formula C24H26O7S and a molecular weight of 458.53 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate
PubChem CID90847284
Molecular FormulaC24H26O7S
Molecular Weight458.53 g/mol
Exact Mass458.14
IUPAC Name[(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)CO[C@H]1SC(C)C
InChIInChI=1S/C24H26O7S/c1-15(2)32-24-21(29-16(3)25)20(31-23(27)18-12-8-5-9-13-18)19(14-28-24)30-22(26)17-10-6-4-7-11-17/h4-13,15,19-21,24H,14H2,1-3H3/t19-,20+,21-,24+/m1/s1
InChIKeyIWZUTTJOJYNDEK-WHLIWEHUSA-N
XLogP3.87
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate with MolForge

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Related Compounds

Di-O-benzoyldiethylene glycol
CID 8437
Glyceryl tribenzoate
CID 61156
1,1'-Oxybis-2-propanol dibenzoate
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Propylene glycol dibenzoate
CID 517637
Neopentyl glycol dibenzoate
CID 20169
Triethylene glycol dibenzoate
CID 67123
Trimethylpentanediyl dibenzoate
CID 107080
(+)-Zeylenol
CID 14283260
2-(2-(Benzoyloxy)propoxy)-1-propanol 1-benzoate
CID 89272
1,2,3,4-Butanetetrol, 1,4-dibenzoate, (R*,R*)-
CID 569984
(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
Mls002667962
CID 245826

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate (CID 90847284) is [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate is CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)CO[C@H]1SC(C)C.
What is the InChIKey of [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate?
The InChIKey is IWZUTTJOJYNDEK-WHLIWEHUSA-N. The full InChI is InChI=1S/C24H26O7S/c1-15(2)32-24-21(29-16(3)25)20(31-23(27)18-12-8-5-9-13-18)19(14-28-24)30-22(26)17-10-6-4-7-11-17/h4-13,15,19-21,24H,14H2,1-3H3/t19-,20+,21-,24+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate?
[(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate has a molecular weight of 458.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 90847284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).