methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate

C34H34O6S — CID 10918833

IUPACmethyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H34O6S/c1-36-33(35)31-29(37-22-25-14-6-2-7-15-25)30(38-23-26-16-8-3-9-17-26)32(39-24-27-18-10-4-11-19-27)34(40-31)41-28-20-12-5-13-21-28/h2-21,29-32,34H,22-24H2,1H3/t29-,30+,31+,32-,34+/m1/s1
InChIKeySKTIDYVTFMNJIC-XXFURDKYSA-N
MW570.71 g/mol
LogP6.43
Rot. Bonds12

About methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate

methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 10918833) has the molecular formula C34H34O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
PubChem CID10918833
Molecular FormulaC34H34O6S
Molecular Weight570.71 g/mol
Exact Mass570.21
IUPAC Namemethyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H34O6S/c1-36-33(35)31-29(37-22-25-14-6-2-7-15-25)30(38-23-26-16-8-3-9-17-26)32(39-24-27-18-10-4-11-19-27)34(40-31)41-28-20-12-5-13-21-28/h2-21,29-32,34H,22-24H2,1H3/t29-,30+,31+,32-,34+/m1/s1
InChIKeySKTIDYVTFMNJIC-XXFURDKYSA-N
XLogP6.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate 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
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
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
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[3-Acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
CID 135060785
3,4,5-Tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-one
CID 4585508
2,3,4,6-Tetra-O-benzyl-D-galactono-1,5-lactone
CID 11060569
(3S,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-pyran-2-one
CID 11478229
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 12160140

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate (CID 10918833) is methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is SKTIDYVTFMNJIC-XXFURDKYSA-N. The full InChI is InChI=1S/C34H34O6S/c1-36-33(35)31-29(37-22-25-14-6-2-7-15-25)30(38-23-26-16-8-3-9-17-26)32(39-24-27-18-10-4-11-19-27)34(40-31)41-28-20-12-5-13-21-28/h2-21,29-32,34H,22-24H2,1H3/t29-,30+,31+,32-,34+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 570.71 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 10918833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).