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

C34H38O8S — CID 52918428

IUPAC[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COC(C)=O)O[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C34H38O8S/c1-23-14-17-28(18-15-23)43-34-33(42-30(37)19-16-24(2)35)32(40-21-27-12-8-5-9-13-27)31(29(41-34)22-38-25(3)36)39-20-26-10-6-4-7-11-26/h4-15,17-18,29,31-34H,16,19-22H2,1-3H3/t29-,31-,32+,33-,34+/m1/s1
InChIKeyFWJHLXYIAFCLPC-WJYBGUOCSA-N
MW606.74 g/mol
LogP5.83
Rot. Bonds14

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

[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate (PubChem CID 52918428) has the molecular formula C34H38O8S and a molecular weight of 606.74 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate
PubChem CID52918428
Molecular FormulaC34H38O8S
Molecular Weight606.74 g/mol
Exact Mass606.23
IUPAC Name[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COC(C)=O)O[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C34H38O8S/c1-23-14-17-28(18-15-23)43-34-33(42-30(37)19-16-24(2)35)32(40-21-27-12-8-5-9-13-27)31(29(41-34)22-38-25(3)36)39-20-26-10-6-4-7-11-26/h4-15,17-18,29,31-34H,16,19-22H2,1-3H3/t29-,31-,32+,33-,34+/m1/s1
InChIKeyFWJHLXYIAFCLPC-WJYBGUOCSA-N
XLogP5.83
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
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
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
[3-Acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
CID 135060785
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10792766
(2R,3S,4S,5R,6S)-3,4,5-tris(Benzyloxy)-2-((benzyloxy)methyl)-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11050551
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 11238760
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
phenyl 2,3,4,6-tetra-O-benzyl-1-thio-d-mannopyranoside
CID 21097687

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate (CID 52918428) is [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COC(C)=O)O[C@H]1Sc1ccc(C)cc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate?
The InChIKey is FWJHLXYIAFCLPC-WJYBGUOCSA-N. The full InChI is InChI=1S/C34H38O8S/c1-23-14-17-28(18-15-23)43-34-33(42-30(37)19-16-24(2)35)32(40-21-27-12-8-5-9-13-27)31(29(41-34)22-38-25(3)36)39-20-26-10-6-4-7-11-26/h4-15,17-18,29,31-34H,16,19-22H2,1-3H3/t29-,31-,32+,33-,34+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate?
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate has a molecular weight of 606.74 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 52918428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).