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

C36H38O6S — CID 134843546

IUPAC[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CSc1ccccc1
InChIInChI=1S/C36H38O6S/c1-27(37)41-36-32(26-43-31-20-12-5-13-21-31)34(39-23-29-16-8-3-9-17-29)35(40-24-30-18-10-4-11-19-30)33(42-36)25-38-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3/t32-,33-,34-,35-,36?/m1/s1
InChIKeyXAHCLSUYOOMIAJ-YBVLYHCMSA-N
MW598.76 g/mol
LogP7.07
Rot. Bonds14

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

[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate (PubChem CID 134843546) has the molecular formula C36H38O6S and a molecular weight of 598.76 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate
PubChem CID134843546
Molecular FormulaC36H38O6S
Molecular Weight598.76 g/mol
Exact Mass598.24
IUPAC Name[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CSc1ccccc1
InChIInChI=1S/C36H38O6S/c1-27(37)41-36-32(26-43-31-20-12-5-13-21-31)34(39-23-29-16-8-3-9-17-29)35(40-24-30-18-10-4-11-19-30)33(42-36)25-38-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3/t32-,33-,34-,35-,36?/m1/s1
InChIKeyXAHCLSUYOOMIAJ-YBVLYHCMSA-N
XLogP7.07
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate with MolForge

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 156015102
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 66728357
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
Phenyl bzac4Glu
CID 16131344

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate?
The IUPAC name of [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate (CID 134843546) is [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate is CC(=O)OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CSc1ccccc1.
What is the InChIKey of [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate?
The InChIKey is XAHCLSUYOOMIAJ-YBVLYHCMSA-N. The full InChI is InChI=1S/C36H38O6S/c1-27(37)41-36-32(26-43-31-20-12-5-13-21-31)34(39-23-29-16-8-3-9-17-29)35(40-24-30-18-10-4-11-19-30)33(42-36)25-38-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3/t32-,33-,34-,35-,36?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate?
[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate has a molecular weight of 598.76 g/mol, XLogP of 7.07, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(phenylsulfanylmethyl)oxan-2-yl] acetate is sourced from PubChem (CID 134843546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).