[(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate

C39H42O7S — CID 11388195

IUPAC[(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C39H42O7S/c1-28-18-21-33(22-19-28)47-39-38(46-35(41)23-20-29(2)40)37(44-26-32-16-10-5-11-17-32)36(43-25-31-14-8-4-9-15-31)34(45-39)27-42-24-30-12-6-3-7-13-30/h3-19,21-22,34,36-39H,20,23-27H2,1-2H3/t34-,36+,37+,38-,39+/m1/s1
InChIKeyPBOLISWFGKFZAT-DEPSEAIFSA-N
MW654.83 g/mol
LogP7.48
Rot. Bonds16

About [(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate

[(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate (PubChem CID 11388195) has the molecular formula C39H42O7S and a molecular weight of 654.83 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
PubChem CID11388195
Molecular FormulaC39H42O7S
Molecular Weight654.83 g/mol
Exact Mass654.27
IUPAC Name[(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C39H42O7S/c1-28-18-21-33(22-19-28)47-39-38(46-35(41)23-20-29(2)40)37(44-26-32-16-10-5-11-17-32)36(43-25-31-14-8-4-9-15-31)34(45-39)27-42-24-30-12-6-3-7-13-30/h3-19,21-22,34,36-39H,20,23-27H2,1-2H3/t34-,36+,37+,38-,39+/m1/s1
InChIKeyPBOLISWFGKFZAT-DEPSEAIFSA-N
XLogP7.48
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
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
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
Phenyl bzac4Glu
CID 16131344
(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
CID 134936710
[3-Acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
CID 135060785

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate (CID 11388195) is [(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccc(C)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
The InChIKey is PBOLISWFGKFZAT-DEPSEAIFSA-N. The full InChI is InChI=1S/C39H42O7S/c1-28-18-21-33(22-19-28)47-39-38(46-35(41)23-20-29(2)40)37(44-26-32-16-10-5-11-17-32)36(43-25-31-14-8-4-9-15-31)34(45-39)27-42-24-30-12-6-3-7-13-30/h3-19,21-22,34,36-39H,20,23-27H2,1-2H3/t34-,36+,37+,38-,39+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate?
[(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate has a molecular weight of 654.83 g/mol, XLogP of 7.48, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 11388195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).