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

C35H36O6S — CID 135019601

IUPAC[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1Sc1ccccc1
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/t31?,32-,33?,34?,35-/m1/s1
InChIKeyIKFDEPUTIUTSLC-HKNGFBSTSA-N
MW584.73 g/mol
LogP6.82
Rot. Bonds13

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

[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate (PubChem CID 135019601) has the molecular formula C35H36O6S and a molecular weight of 584.73 g/mol. Its IUPAC name is [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
PubChem CID135019601
Molecular FormulaC35H36O6S
Molecular Weight584.73 g/mol
Exact Mass584.22
IUPAC Name[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1Sc1ccccc1
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/t31?,32-,33?,34?,35-/m1/s1
InChIKeyIKFDEPUTIUTSLC-HKNGFBSTSA-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 [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate (CID 135019601) is [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate is CC(=O)OC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1Sc1ccccc1.
What is the InChIKey of [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is IKFDEPUTIUTSLC-HKNGFBSTSA-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/t31?,32-,33?,34?,35-/m1/s1.
What are the key properties of [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
[(2R,5R)-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 [(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 135019601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).