(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol

C13H20O8 — CID 90002408

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
SMILESCO.OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16O7.CH4O/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7;1-2/h1-4,8-17H,5H2;2H,1H3/t8-,9-,10+,11-,12-;/m1./s1
InChIKeyDATWOZHOZFXWQJ-ZIJVCQRQSA-N
MW304.30 g/mol
LogP-1.82
Rot. Bonds3

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol (PubChem CID 90002408) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
PubChem CID90002408
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
SMILESCO.OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16O7.CH4O/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7;1-2/h1-4,8-17H,5H2;2H,1H3/t8-,9-,10+,11-,12-;/m1./s1
InChIKeyDATWOZHOZFXWQJ-ZIJVCQRQSA-N
XLogP-1.82
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.30
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(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
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
2-ethyl-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
CID 70910366
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol (CID 90002408) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol is CO.OC[C@H]1O[C@@H](Oc2ccc(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-hydroxyphenoxy)oxane-3,4,5-triol;methanol?
The InChIKey is DATWOZHOZFXWQJ-ZIJVCQRQSA-N. The full InChI is InChI=1S/C12H16O7.CH4O/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7;1-2/h1-4,8-17H,5H2;2H,1H3/t8-,9-,10+,11-,12-;/m1./s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol has a molecular weight of 304.30 g/mol, XLogP of -1.82, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol is sourced from PubChem (CID 90002408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).