[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate

C34H30O8S — CID 11157679

IUPAC[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H30O8S/c1-22-17-19-26(20-18-22)43-34-30(42-33(38)25-15-9-4-10-16-25)29(41-32(37)24-13-7-3-8-14-24)28(27(21-35)39-34)40-31(36)23-11-5-2-6-12-23/h2-20,27-30,34-35H,21H2,1H3/t27-,28-,29+,30-,34+/m1/s1
InChIKeyVGOJOKPAEVYVKR-PXJJNHDGSA-N
MW598.67 g/mol
LogP5.48
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate (PubChem CID 11157679) has the molecular formula C34H30O8S and a molecular weight of 598.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
PubChem CID11157679
Molecular FormulaC34H30O8S
Molecular Weight598.67 g/mol
Exact Mass598.17
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H30O8S/c1-22-17-19-26(20-18-22)43-34-30(42-33(38)25-15-9-4-10-16-25)29(41-32(37)24-13-7-3-8-14-24)28(27(21-35)39-34)40-31(36)23-11-5-2-6-12-23/h2-20,27-30,34-35H,21H2,1H3/t27-,28-,29+,30-,34+/m1/s1
InChIKeyVGOJOKPAEVYVKR-PXJJNHDGSA-N
XLogP5.48
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate (CID 11157679) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate is Cc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
The InChIKey is VGOJOKPAEVYVKR-PXJJNHDGSA-N. The full InChI is InChI=1S/C34H30O8S/c1-22-17-19-26(20-18-22)43-34-30(42-33(38)25-15-9-4-10-16-25)29(41-32(37)24-13-7-3-8-14-24)28(27(21-35)39-34)40-31(36)23-11-5-2-6-12-23/h2-20,27-30,34-35H,21H2,1H3/t27-,28-,29+,30-,34+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate has a molecular weight of 598.67 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 11157679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).