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

C36H32O9S — CID 11422317

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H32O9S/c1-2-46-36-31(45-35(40)27-21-13-6-14-22-27)30(44-34(39)26-19-11-5-12-20-26)29(43-33(38)25-17-9-4-10-18-25)28(42-36)23-41-32(37)24-15-7-3-8-16-24/h3-22,28-31,36H,2,23H2,1H3/t28-,29+,30+,31-,36+/m1/s1
InChIKeyFDZXYVHYHQOAEG-BOMVZYKJSA-N
MW640.71 g/mol
LogP6.00
Rot. Bonds11

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

[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 11422317) has the molecular formula C36H32O9S and a molecular weight of 640.71 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
PubChem CID11422317
Molecular FormulaC36H32O9S
Molecular Weight640.71 g/mol
Exact Mass640.18
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H32O9S/c1-2-46-36-31(45-35(40)27-21-13-6-14-22-27)30(44-34(39)26-19-11-5-12-20-26)29(43-33(38)25-17-9-4-10-18-25)28(42-36)23-41-32(37)24-15-7-3-8-16-24/h3-22,28-31,36H,2,23H2,1H3/t28-,29+,30+,31-,36+/m1/s1
InChIKeyFDZXYVHYHQOAEG-BOMVZYKJSA-N
XLogP6.00
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate (CID 11422317) is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate is CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?
The InChIKey is FDZXYVHYHQOAEG-BOMVZYKJSA-N. The full InChI is InChI=1S/C36H32O9S/c1-2-46-36-31(45-35(40)27-21-13-6-14-22-27)30(44-34(39)26-19-11-5-12-20-26)29(43-33(38)25-17-9-4-10-18-25)28(42-36)23-41-32(37)24-15-7-3-8-16-24/h3-22,28-31,36H,2,23H2,1H3/t28-,29+,30+,31-,36+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 640.71 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 11422317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).