(2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol

C13H18O4S — CID 101130775

IUPAC(2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C13H18O4S/c1-8-12(16-2)10(14)11(15)13(17-8)18-9-6-4-3-5-7-9/h3-8,10-15H,1-2H3/t8-,10-,11+,12-,13-/m0/s1
InChIKeyIGTWNVYIZWZFQQ-UPXOXWNWSA-N
MW270.35 g/mol
LogP1.26
Rot. Bonds3

About (2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol

(2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol (PubChem CID 101130775) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol
PubChem CID101130775
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C13H18O4S/c1-8-12(16-2)10(14)11(15)13(17-8)18-9-6-4-3-5-7-9/h3-8,10-15H,1-2H3/t8-,10-,11+,12-,13-/m0/s1
InChIKeyIGTWNVYIZWZFQQ-UPXOXWNWSA-N
XLogP1.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 132513322
(2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol
CID 11249805
(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol
CID 70962762
(2R,3S,4R,5S,6R)-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxane-3,4-diol
CID 176755855
2,4,5-trimethyl-6-phenylsulfanyloxan-3-ol
CID 58708353
(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate
CID 58784418
(2R,3S,4R,6R)-6-methyl-2-phenylsulfanyloxane-3,4-diol
CID 97302359
(2R,3S,4S,5S,6S)-5-methoxy-6-methyloxane-2,3,4-triol
CID 156614259
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2S,3R,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-6-phenylsulfanyloxan-4-ol
CID 11225595
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol (CID 101130775) is (2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Sc2ccccc2)O[C@H]1C.
What is the InChIKey of (2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol?
The InChIKey is IGTWNVYIZWZFQQ-UPXOXWNWSA-N. The full InChI is InChI=1S/C13H18O4S/c1-8-12(16-2)10(14)11(15)13(17-8)18-9-6-4-3-5-7-9/h3-8,10-15H,1-2H3/t8-,10-,11+,12-,13-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol?
(2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol has a molecular weight of 270.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol is sourced from PubChem (CID 101130775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).