(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H30O12S — CID 164889197

IUPAC(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=S(=O)(CC[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H30O12S/c21-8-12-15(24)16(25)18(27)20(31-12)32-19-13(9-22)30-11(14(23)17(19)26)6-7-33(28,29)10-4-2-1-3-5-10/h1-5,11-27H,6-9H2/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+/m1/s1
InChIKeyGIIRBFAYRQMGDO-OHKLXAGTSA-N
MW494.52 g/mol
LogP-3.48
Rot. Bonds8

About (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164889197) has the molecular formula C20H30O12S and a molecular weight of 494.52 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID164889197
Molecular FormulaC20H30O12S
Molecular Weight494.52 g/mol
Exact Mass494.15
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=S(=O)(CC[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H30O12S/c21-8-12-15(24)16(25)18(27)20(31-12)32-19-13(9-22)30-11(14(23)17(19)26)6-7-33(28,29)10-4-2-1-3-5-10/h1-5,11-27H,6-9H2/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+/m1/s1
InChIKeyGIIRBFAYRQMGDO-OHKLXAGTSA-N
XLogP-3.48
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.52
LogP ≤ 5-3.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
Gal(b1-4)Glc(b)-Bes(4-Br)
CID 44409250
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
2-(Benzenesulfonyl)-4,5-dimethoxy-6-(methoxymethyl)oxan-3-ol
CID 397411
4-Fluorophenyl 4-O-(alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 53712799
2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
CID 71228410
2-[5-Ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
CID 89390646
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
(E,1S)-3-(benzenesulfonyl)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-ol
CID 14914460
(E,1R)-3-(benzenesulfonyl)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-ol
CID 14914461
(2R,4aR,8R,8aS)-2-(benzenesulfonylmethyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 21607905

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164889197) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is O=S(=O)(CC[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GIIRBFAYRQMGDO-OHKLXAGTSA-N. The full InChI is InChI=1S/C20H30O12S/c21-8-12-15(24)16(25)18(27)20(31-12)32-19-13(9-22)30-11(14(23)17(19)26)6-7-33(28,29)10-4-2-1-3-5-10/h1-5,11-27H,6-9H2/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 494.52 g/mol, XLogP of -3.48, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164889197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).