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

C34H28O9S — CID 90812635

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](S)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28O9S/c35-30(22-13-5-1-6-14-22)39-21-26-27(41-31(36)23-15-7-2-8-16-23)28(42-32(37)24-17-9-3-10-18-24)29(34(44)40-26)43-33(38)25-19-11-4-12-20-25/h1-20,26-29,34,44H,21H2/t26-,27+,28+,29-,34+/m1/s1
InChIKeyAFHZSTZNCHNJMY-NFUQQPFBSA-N
MW612.66 g/mol
LogP5.17
Rot. Bonds9

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

[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate (PubChem CID 90812635) has the molecular formula C34H28O9S and a molecular weight of 612.66 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate
PubChem CID90812635
Molecular FormulaC34H28O9S
Molecular Weight612.66 g/mol
Exact Mass612.15
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](S)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28O9S/c35-30(22-13-5-1-6-14-22)39-21-26-27(41-31(36)23-15-7-2-8-16-23)28(42-32(37)24-17-9-3-10-18-24)29(34(44)40-26)43-33(38)25-19-11-4-12-20-25/h1-20,26-29,34,44H,21H2/t26-,27+,28+,29-,34+/m1/s1
InChIKeyAFHZSTZNCHNJMY-NFUQQPFBSA-N
XLogP5.17
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-sulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate (CID 90812635) is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](S)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate?
The InChIKey is AFHZSTZNCHNJMY-NFUQQPFBSA-N. The full InChI is InChI=1S/C34H28O9S/c35-30(22-13-5-1-6-14-22)39-21-26-27(41-31(36)23-15-7-2-8-16-23)28(42-32(37)24-17-9-3-10-18-24)29(34(44)40-26)43-33(38)25-19-11-4-12-20-25/h1-20,26-29,34,44H,21H2/t26-,27+,28+,29-,34+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate has a molecular weight of 612.66 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 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-sulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 90812635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).