(3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

C15H22O8S — CID 166447507

IUPAC(3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1OC(CO)[C@@H](O)C(O)(CCS(=O)(=O)c2ccccc2)C1O
InChIInChI=1S/C15H22O8S/c1-22-14-13(18)15(19,12(17)11(9-16)23-14)7-8-24(20,21)10-5-3-2-4-6-10/h2-6,11-14,16-19H,7-9H2,1H3/t11?,12-,13?,14+,15?/m1/s1
InChIKeyNXVZEKARHJGQBY-MFEYBKIZSA-N
MW362.40 g/mol
LogP-1.33
Rot. Bonds6

About (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

(3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol (PubChem CID 166447507) has the molecular formula C15H22O8S and a molecular weight of 362.40 g/mol. Its IUPAC name is (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
PubChem CID166447507
Molecular FormulaC15H22O8S
Molecular Weight362.40 g/mol
Exact Mass362.10
IUPAC Name(3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1OC(CO)[C@@H](O)C(O)(CCS(=O)(=O)c2ccccc2)C1O
InChIInChI=1S/C15H22O8S/c1-22-14-13(18)15(19,12(17)11(9-16)23-14)7-8-24(20,21)10-5-3-2-4-6-10/h2-6,11-14,16-19H,7-9H2,1H3/t11?,12-,13?,14+,15?/m1/s1
InChIKeyNXVZEKARHJGQBY-MFEYBKIZSA-N
XLogP-1.33
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-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
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
(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
Methyl 6-o-tosyl-alpha-d-glucopyranoside
CID 11142582
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21770301
[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 118450151
(5-Hydroxy-2-methoxy-6-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 359616
2-(Benzenesulfonyl)-4,5-dimethoxy-6-(methoxymethyl)oxan-3-ol
CID 397411
2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
CID 71228410
(3,4,5-Trihydroxy-6-methoxyoxan-2-yl)methyl 4-methylbenzenesulfonate
CID 298259

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol (CID 166447507) is (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol is CO[C@H]1OC(CO)[C@@H](O)C(O)(CCS(=O)(=O)c2ccccc2)C1O.
What is the InChIKey of (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?
The InChIKey is NXVZEKARHJGQBY-MFEYBKIZSA-N. The full InChI is InChI=1S/C15H22O8S/c1-22-14-13(18)15(19,12(17)11(9-16)23-14)7-8-24(20,21)10-5-3-2-4-6-10/h2-6,11-14,16-19H,7-9H2,1H3/t11?,12-,13?,14+,15?/m1/s1.
What are the key properties of (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?
(3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol has a molecular weight of 362.40 g/mol, XLogP of -1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 166447507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).