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

C13H18O7 — CID 102329612

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](OCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-1-3-8(15)4-2-7/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
InChIKeyWGBHVCJJFIVFAL-LBELIVKGSA-N
MW286.28 g/mol
LogP-1.29
Rot. Bonds4

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol (PubChem CID 102329612) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
PubChem CID102329612
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](OCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-1-3-8(15)4-2-7/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
InChIKeyWGBHVCJJFIVFAL-LBELIVKGSA-N
XLogP-1.29
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(4-tert-butylphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11627270
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 11539901
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966
2-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzoic acid
CID 66850653
(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174550398
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101456183
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(5-hydroxy-2-pyridinyl)methoxy]oxane-3,4,5-triol
CID 102593926
(3R,6S)-5-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4-diol
CID 131700365
(2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol;phenol
CID 174963793

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol (CID 102329612) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol is OC[C@H]1O[C@H](OCc2ccc(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)methoxy]oxane-3,4,5-triol?
The InChIKey is WGBHVCJJFIVFAL-LBELIVKGSA-N. The full InChI is InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-1-3-8(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)methoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol has a molecular weight of 286.28 g/mol, XLogP of -1.29, 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)methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 102329612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).