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

C61H52O16S — CID 134997782

IUPAC[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate
SMILESCc1ccc(SC2OC(COC3OC(CO)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C61H52O16S/c1-38-32-34-45(35-33-38)78-61-53(77-59(68)44-30-18-7-19-31-44)51(75-57(66)42-26-14-5-15-27-42)49(73-55(64)40-22-10-3-11-23-40)47(71-61)37-69-60-52(76-58(67)43-28-16-6-17-29-43)50(74-56(65)41-24-12-4-13-25-41)48(46(36-62)70-60)72-54(63)39-20-8-2-9-21-39/h2-35,46-53,60-62H,36-37H2,1H3
InChIKeyHCBYRHHLBLUBBY-UHFFFAOYSA-N
MW1073.14 g/mol
LogP8.90
Rot. Bonds18

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

[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate (PubChem CID 134997782) has the molecular formula C61H52O16S and a molecular weight of 1073.14 g/mol. Its IUPAC name is [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate
PubChem CID134997782
Molecular FormulaC61H52O16S
Molecular Weight1073.14 g/mol
Exact Mass1072.30
IUPAC Name[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate
SMILESCc1ccc(SC2OC(COC3OC(CO)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C61H52O16S/c1-38-32-34-45(35-33-38)78-61-53(77-59(68)44-30-18-7-19-31-44)51(75-57(66)42-26-14-5-15-27-42)49(73-55(64)40-22-10-3-11-23-40)47(71-61)37-69-60-52(76-58(67)43-28-16-6-17-29-43)50(74-56(65)41-24-12-4-13-25-41)48(46(36-62)70-60)72-54(63)39-20-8-2-9-21-39/h2-35,46-53,60-62H,36-37H2,1H3
InChIKeyHCBYRHHLBLUBBY-UHFFFAOYSA-N
XLogP8.90
TPSA205.72 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.14
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate?
The IUPAC name of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate (CID 134997782) is [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate.
What is the SMILES notation for [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate?
The canonical SMILES for [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate is Cc1ccc(SC2OC(COC3OC(CO)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate?
The InChIKey is HCBYRHHLBLUBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52O16S/c1-38-32-34-45(35-33-38)78-61-53(77-59(68)44-30-18-7-19-31-44)51(75-57(66)42-26-14-5-15-27-42)49(73-55(64)40-22-10-3-11-23-40)47(71-61)37-69-60-52(76-58(67)43-28-16-6-17-29-43)50(74-56(65)41-24-12-4-13-25-41)48(46(36-62)70-60)72-54(63)39-20-8-2-9-21-39/h2-35,46-53,60-62H,36-37H2,1H3.
What are the key properties of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate?
[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate has a molecular weight of 1073.14 g/mol, XLogP of 8.90, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate is sourced from PubChem (CID 134997782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).