(2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol

C41H50O6S — CID 139249852

IUPAC(2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol
SMILESCO[C@@]1(C(C)(C)CSc2ccccc2)O[C@H](C[C@@H](OCc2ccccc2)[C@@H](C)OCc2ccccc2)C[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C41H50O6S/c1-31(44-27-32-17-9-5-10-18-32)37(45-28-33-19-11-6-12-20-33)25-35-26-38(46-29-34-21-13-7-14-22-34)39(42)41(43-4,47-35)40(2,3)30-48-36-23-15-8-16-24-36/h5-24,31,35,37-39,42H,25-30H2,1-4H3/t31-,35-,37-,38-,39+,41-/m1/s1
InChIKeyMMKFTYNNXCCMER-BBVSKSTISA-N
MW670.91 g/mol
LogP8.46
Rot. Bonds17

About (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol

(2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol (PubChem CID 139249852) has the molecular formula C41H50O6S and a molecular weight of 670.91 g/mol. Its IUPAC name is (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol
PubChem CID139249852
Molecular FormulaC41H50O6S
Molecular Weight670.91 g/mol
Exact Mass670.33
IUPAC Name(2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol
SMILESCO[C@@]1(C(C)(C)CSc2ccccc2)O[C@H](C[C@@H](OCc2ccccc2)[C@@H](C)OCc2ccccc2)C[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C41H50O6S/c1-31(44-27-32-17-9-5-10-18-32)37(45-28-33-19-11-6-12-20-33)25-35-26-38(46-29-34-21-13-7-14-22-34)39(42)41(43-4,47-35)40(2,3)30-48-36-23-15-8-16-24-36/h5-24,31,35,37-39,42H,25-30H2,1-4H3/t31-,35-,37-,38-,39+,41-/m1/s1
InChIKeyMMKFTYNNXCCMER-BBVSKSTISA-N
XLogP8.46
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.91
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
(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
Ethyl 2,3,4,6-tetra-O-benzyl-beta-D-thiogalactopyranoside
CID 563132
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 6610885
(2R,3R,4S,5R,6S)-4,5-Bis(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886062

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol?
The IUPAC name of (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol (CID 139249852) is (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol.
What is the SMILES notation for (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol?
The canonical SMILES for (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol is CO[C@@]1(C(C)(C)CSc2ccccc2)O[C@H](C[C@@H](OCc2ccccc2)[C@@H](C)OCc2ccccc2)C[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol?
The InChIKey is MMKFTYNNXCCMER-BBVSKSTISA-N. The full InChI is InChI=1S/C41H50O6S/c1-31(44-27-32-17-9-5-10-18-32)37(45-28-33-19-11-6-12-20-33)25-35-26-38(46-29-34-21-13-7-14-22-34)39(42)41(43-4,47-35)40(2,3)30-48-36-23-15-8-16-24-36/h5-24,31,35,37-39,42H,25-30H2,1-4H3/t31-,35-,37-,38-,39+,41-/m1/s1.
What are the key properties of (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol?
(2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol has a molecular weight of 670.91 g/mol, XLogP of 8.46, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol is sourced from PubChem (CID 139249852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).