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

C34H30O8S — CID 22226442

IUPAC[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
SMILESCc1ccc(SC2OC(CO)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=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
InChIKeyVGOJOKPAEVYVKR-UHFFFAOYSA-N
MW598.67 g/mol
LogP5.48
Rot. Bonds9

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

[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate (PubChem CID 22226442) has the molecular formula C34H30O8S and a molecular weight of 598.67 g/mol. Its IUPAC name is [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
PubChem CID22226442
Molecular FormulaC34H30O8S
Molecular Weight598.67 g/mol
Exact Mass598.17
IUPAC Name[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
SMILESCc1ccc(SC2OC(CO)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=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
InChIKeyVGOJOKPAEVYVKR-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
The IUPAC name of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate (CID 22226442) is [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
The canonical SMILES for [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate is Cc1ccc(SC2OC(CO)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
The InChIKey is VGOJOKPAEVYVKR-UHFFFAOYSA-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.
What are the key properties of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
[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 [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 22226442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).