[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate

C36H40O7S — CID 138645556

IUPAC[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate
SMILESCS(=O)OC[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C36H40O7S/c1-44(37)42-27-33-35(40-24-30-18-10-4-11-19-30)36(41-25-31-20-12-5-13-21-31)34(39-23-29-16-8-3-9-17-29)32(43-33)26-38-22-28-14-6-2-7-15-28/h2-21,32-36H,22-27H2,1H3/t32?,33-,34-,35?,36?,44?/m1/s1
InChIKeyOMFSJICOVHDRCJ-ZPRIPFEXSA-N
MW616.78 g/mol
LogP6.04
Rot. Bonds16

About [(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate

[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate (PubChem CID 138645556) has the molecular formula C36H40O7S and a molecular weight of 616.78 g/mol. Its IUPAC name is [(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate.

Molecular Properties

Compound Name[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate
PubChem CID138645556
Molecular FormulaC36H40O7S
Molecular Weight616.78 g/mol
Exact Mass616.25
IUPAC Name[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate
SMILESCS(=O)OC[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C36H40O7S/c1-44(37)42-27-33-35(40-24-30-18-10-4-11-19-30)36(41-25-31-20-12-5-13-21-31)34(39-23-29-16-8-3-9-17-29)32(43-33)26-38-22-28-14-6-2-7-15-28/h2-21,32-36H,22-27H2,1H3/t32?,33-,34-,35?,36?,44?/m1/s1
InChIKeyOMFSJICOVHDRCJ-ZPRIPFEXSA-N
XLogP6.04
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate?
The IUPAC name of [(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate (CID 138645556) is [(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate.
What is the SMILES notation for [(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate?
The canonical SMILES for [(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate is CS(=O)OC[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate?
The InChIKey is OMFSJICOVHDRCJ-ZPRIPFEXSA-N. The full InChI is InChI=1S/C36H40O7S/c1-44(37)42-27-33-35(40-24-30-18-10-4-11-19-30)36(41-25-31-20-12-5-13-21-31)34(39-23-29-16-8-3-9-17-29)32(43-33)26-38-22-28-14-6-2-7-15-28/h2-21,32-36H,22-27H2,1H3/t32?,33-,34-,35?,36?,44?/m1/s1.
What are the key properties of [(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate?
[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate has a molecular weight of 616.78 g/mol, XLogP of 6.04, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl methanesulfinate is sourced from PubChem (CID 138645556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).