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

C41H34O9S — CID 10876246

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
SMILESCc1ccc(S[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C41H34O9S/c1-27-22-24-32(25-23-27)51-41-36(50-40(45)31-20-12-5-13-21-31)35(49-39(44)30-18-10-4-11-19-30)34(48-38(43)29-16-8-3-9-17-29)33(47-41)26-46-37(42)28-14-6-2-7-15-28/h2-25,33-36,41H,26H2,1H3/t33-,34+,35+,36-,41+/m1/s1
InChIKeyQZUOKKMGLFXBME-VRCYAZMRSA-N
MW702.78 g/mol
LogP7.35
Rot. Bonds11

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

[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate (PubChem CID 10876246) has the molecular formula C41H34O9S and a molecular weight of 702.78 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
PubChem CID10876246
Molecular FormulaC41H34O9S
Molecular Weight702.78 g/mol
Exact Mass702.19
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
SMILESCc1ccc(S[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C41H34O9S/c1-27-22-24-32(25-23-27)51-41-36(50-40(45)31-20-12-5-13-21-31)35(49-39(44)30-18-10-4-11-19-30)34(48-38(43)29-16-8-3-9-17-29)33(47-41)26-46-37(42)28-14-6-2-7-15-28/h2-25,33-36,41H,26H2,1H3/t33-,34+,35+,36-,41+/m1/s1
InChIKeyQZUOKKMGLFXBME-VRCYAZMRSA-N
XLogP7.35
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 57.35
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-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate (CID 10876246) is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate is Cc1ccc(S[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate?
The InChIKey is QZUOKKMGLFXBME-VRCYAZMRSA-N. The full InChI is InChI=1S/C41H34O9S/c1-27-22-24-32(25-23-27)51-41-36(50-40(45)31-20-12-5-13-21-31)35(49-39(44)30-18-10-4-11-19-30)34(48-38(43)29-16-8-3-9-17-29)33(47-41)26-46-37(42)28-14-6-2-7-15-28/h2-25,33-36,41H,26H2,1H3/t33-,34+,35+,36-,41+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate has a molecular weight of 702.78 g/mol, XLogP of 7.35, 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-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 10876246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).