(3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol

C14H20O6S — CID 139795981

IUPAC(3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol
SMILESCO[C@@H]1[C@@H](OC)COC(O)(S(=O)c2ccccc2)[C@H]1OC
InChIInChI=1S/C14H20O6S/c1-17-11-9-20-14(15,13(19-3)12(11)18-2)21(16)10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3/t11-,12+,13-,14?,21?/m0/s1
InChIKeyYYRFXXJSCUVROT-DMNWJNKDSA-N
MW316.38 g/mol
LogP0.52
Rot. Bonds5

About (3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol

(3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol (PubChem CID 139795981) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is (3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol.

Molecular Properties

Compound Name(3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol
PubChem CID139795981
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Name(3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol
SMILESCO[C@@H]1[C@@H](OC)COC(O)(S(=O)c2ccccc2)[C@H]1OC
InChIInChI=1S/C14H20O6S/c1-17-11-9-20-14(15,13(19-3)12(11)18-2)21(16)10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3/t11-,12+,13-,14?,21?/m0/s1
InChIKeyYYRFXXJSCUVROT-DMNWJNKDSA-N
XLogP0.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol
CID 139795982
[(2S,3R,4R,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 21334763
(2S,6S,7R,8S)-2,6,7,8-tetramethoxy-4-oxaspiro[2.5]octane
CID 163649930
2-(benzenesulfinyl)-1-methylcyclohexan-1-ol
CID 10776334
[(S)-[(2S,3S)-1-chloro-2,3-dimethylcyclopropyl]sulfinyl]benzene
CID 97289805
(2S,3R,4R,5R)-2-(iodomethyl)-4,5-dimethoxy-3-prop-1-en-2-yloxyoxan-2-ol
CID 67704595
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
(1-fluorocyclopropyl)sulfinylbenzene
CID 171109625
(1S,2R,4S)-2-methoxy-5-methyl-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384086
5-methoxy-6-phenyloxan-2-ol
CID 153365018
[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate
CID 59034679
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
CID 141187477

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol?
The IUPAC name of (3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol (CID 139795981) is (3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol.
What is the SMILES notation for (3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol?
The canonical SMILES for (3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol is CO[C@@H]1[C@@H](OC)COC(O)(S(=O)c2ccccc2)[C@H]1OC.
What is the InChIKey of (3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol?
The InChIKey is YYRFXXJSCUVROT-DMNWJNKDSA-N. The full InChI is InChI=1S/C14H20O6S/c1-17-11-9-20-14(15,13(19-3)12(11)18-2)21(16)10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3/t11-,12+,13-,14?,21?/m0/s1.
What are the key properties of (3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol?
(3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol has a molecular weight of 316.38 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-(benzenesulfinyl)-3,4,5-trimethoxyoxan-2-ol is sourced from PubChem (CID 139795981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).