(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol

C13H18O6S — CID 175595528

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](SCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O6S/c14-5-9-10(16)11(17)12(18)13(19-9)20-6-7-1-3-8(15)4-2-7/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
InChIKeyPYNGSEIPCKNHIX-LBELIVKGSA-N
MW302.35 g/mol
LogP-0.57
Rot. Bonds4

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol (PubChem CID 175595528) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol
PubChem CID175595528
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](SCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O6S/c14-5-9-10(16)11(17)12(18)13(19-9)20-6-7-1-3-8(15)4-2-7/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
InChIKeyPYNGSEIPCKNHIX-LBELIVKGSA-N
XLogP-0.57
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,5R)-2-[(4-aminophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163285499
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 25182955
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(3R,4R,5R,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
CID 25115878
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
CID 25115877
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(1,3-thiazol-2-ylmethylsulfanyl)oxane-3,4,5-triol
CID 146487272
[[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]methanesulfonic acid
CID 156598991
[(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
CID 6326026
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
CID 162875474
[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
CID 14252391
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]oxane-3,4,5-triol
CID 87850351
potassium [[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
CID 169446316

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol (CID 175595528) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](SCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol?
The InChIKey is PYNGSEIPCKNHIX-LBELIVKGSA-N. The full InChI is InChI=1S/C13H18O6S/c14-5-9-10(16)11(17)12(18)13(19-9)20-6-7-1-3-8(15)4-2-7/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol has a molecular weight of 302.35 g/mol, XLogP of -0.57, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol is sourced from PubChem (CID 175595528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).