methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate

C36H38O6S — CID 71619762

IUPACmethyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H38O6S/c1-26-18-20-30(21-19-26)43-36-35(41-25-29-16-10-5-11-17-29)34(40-24-28-14-8-4-9-15-28)33(31(42-36)22-32(37)38-2)39-23-27-12-6-3-7-13-27/h3-21,31,33-36H,22-25H2,1-2H3/t31-,33-,34+,35-,36+/m1/s1
InChIKeyNGOUBEFOXQKXBT-BOYYEFAASA-N
MW598.76 g/mol
LogP7.13
Rot. Bonds13

About methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate

methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate (PubChem CID 71619762) has the molecular formula C36H38O6S and a molecular weight of 598.76 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
PubChem CID71619762
Molecular FormulaC36H38O6S
Molecular Weight598.76 g/mol
Exact Mass598.24
IUPAC Namemethyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H38O6S/c1-26-18-20-30(21-19-26)43-36-35(41-25-29-16-10-5-11-17-29)34(40-24-28-14-8-4-9-15-28)33(31(42-36)22-32(37)38-2)39-23-27-12-6-3-7-13-27/h3-21,31,33-36H,22-25H2,1-2H3/t31-,33-,34+,35-,36+/m1/s1
InChIKeyNGOUBEFOXQKXBT-BOYYEFAASA-N
XLogP7.13
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate with MolForge

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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
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 58004513
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
ethyl 2,2-difluoro-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 16050344
ethyl 2,2-difluoro-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135010459
ethyl 2,2-difluoro-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135010460
ethyl 2,2-difluoro-2-[(4S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135010461
ethyl 2,2-difluoro-2-[(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135010463

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate (CID 71619762) is methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate is COC(=O)C[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The InChIKey is NGOUBEFOXQKXBT-BOYYEFAASA-N. The full InChI is InChI=1S/C36H38O6S/c1-26-18-20-30(21-19-26)43-36-35(41-25-29-16-10-5-11-17-29)34(40-24-28-14-8-4-9-15-28)33(31(42-36)22-32(37)38-2)39-23-27-12-6-3-7-13-27/h3-21,31,33-36H,22-25H2,1-2H3/t31-,33-,34+,35-,36+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate has a molecular weight of 598.76 g/mol, XLogP of 7.13, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate is sourced from PubChem (CID 71619762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).