[2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate

C40H32O9S — CID 134867345

IUPAC[2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate
SMILESO=C(OCC(OC(=O)c1ccccc1)C1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O9S/c41-36(27-16-6-1-7-17-27)45-26-32(46-37(42)28-18-8-2-9-19-28)33-34(47-38(43)29-20-10-3-11-21-29)35(48-39(44)30-22-12-4-13-23-30)40(49-33)50-31-24-14-5-15-25-31/h1-25,32-35,40H,26H2
InChIKeyNMBTUTIBFYZSBE-UHFFFAOYSA-N
MW688.75 g/mol
LogP7.04
Rot. Bonds12

About [2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate

[2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate (PubChem CID 134867345) has the molecular formula C40H32O9S and a molecular weight of 688.75 g/mol. Its IUPAC name is [2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate
PubChem CID134867345
Molecular FormulaC40H32O9S
Molecular Weight688.75 g/mol
Exact Mass688.18
IUPAC Name[2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate
SMILESO=C(OCC(OC(=O)c1ccccc1)C1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O9S/c41-36(27-16-6-1-7-17-27)45-26-32(46-37(42)28-18-8-2-9-19-28)33-34(47-38(43)29-20-10-3-11-21-29)35(48-39(44)30-22-12-4-13-23-30)40(49-33)50-31-24-14-5-15-25-31/h1-25,32-35,40H,26H2
InChIKeyNMBTUTIBFYZSBE-UHFFFAOYSA-N
XLogP7.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 57.04
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 [2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate?
The IUPAC name of [2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate (CID 134867345) is [2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate?
The canonical SMILES for [2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate is O=C(OCC(OC(=O)c1ccccc1)C1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate?
The InChIKey is NMBTUTIBFYZSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32O9S/c41-36(27-16-6-1-7-17-27)45-26-32(46-37(42)28-18-8-2-9-19-28)33-34(47-38(43)29-20-10-3-11-21-29)35(48-39(44)30-22-12-4-13-23-30)40(49-33)50-31-24-14-5-15-25-31/h1-25,32-35,40H,26H2.
What are the key properties of [2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate?
[2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate has a molecular weight of 688.75 g/mol, XLogP of 7.04, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-2-(3,4-dibenzoyloxy-5-phenylsulfanyloxolan-2-yl)ethyl] benzoate is sourced from PubChem (CID 134867345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).