(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol

C13H18O7 — CID 174914352

IUPAC(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol
SMILESOCc1ccc([C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)13(19)12(18)11(17)10(16)9(6-15)20-13/h1-4,9-12,14-19H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
InChIKeyZGOIYQFKDBTHQW-LBELIVKGSA-N
MW286.28 g/mol
LogP-2.20
Rot. Bonds3

About (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol (PubChem CID 174914352) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol
PubChem CID174914352
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol
SMILESOCc1ccc([C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)13(19)12(18)11(17)10(16)9(6-15)20-13/h1-4,9-12,14-19H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
InChIKeyZGOIYQFKDBTHQW-LBELIVKGSA-N
XLogP-2.20
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.28
LogP ≤ 5-2.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70461304
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol
CID 139902197
2-[(4-methylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140519178
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952984
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952636
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyrimidin-5-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140509295
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 86637430
2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 67131591
2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 174415814
(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69195545
(2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69197918
2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 131728196

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol (CID 174914352) is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol is OCc1ccc([C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol?
The InChIKey is ZGOIYQFKDBTHQW-LBELIVKGSA-N. The full InChI is InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)13(19)12(18)11(17)10(16)9(6-15)20-13/h1-4,9-12,14-19H,5-6H2/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol has a molecular weight of 286.28 g/mol, XLogP of -2.20, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 174914352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).