[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate

C35H36O6S — CID 14444925

IUPAC[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(Sc2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H36O6S/c1-26(36)40-34-33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(25-37-22-27-14-6-2-7-15-27)41-35(34)42-30-20-12-5-13-21-30/h2-21,31-35H,22-25H2,1H3
InChIKeyIKFDEPUTIUTSLC-UHFFFAOYSA-N
MW584.73 g/mol
LogP6.82
Rot. Bonds13

About [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate

[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate (PubChem CID 14444925) has the molecular formula C35H36O6S and a molecular weight of 584.73 g/mol. Its IUPAC name is [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
PubChem CID14444925
Molecular FormulaC35H36O6S
Molecular Weight584.73 g/mol
Exact Mass584.22
IUPAC Name[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(Sc2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H36O6S/c1-26(36)40-34-33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(25-37-22-27-14-6-2-7-15-27)41-35(34)42-30-20-12-5-13-21-30/h2-21,31-35H,22-25H2,1H3
InChIKeyIKFDEPUTIUTSLC-UHFFFAOYSA-N
XLogP6.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate (CID 14444925) is [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate is CC(=O)OC1C(Sc2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is IKFDEPUTIUTSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O6S/c1-26(36)40-34-33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(25-37-22-27-14-6-2-7-15-27)41-35(34)42-30-20-12-5-13-21-30/h2-21,31-35H,22-25H2,1H3.
What are the key properties of [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 584.73 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 14444925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).