(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol

C14H20O7 — CID 175215462

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
SMILESCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1
InChIInChI=1S/C14H20O7/c1-7(8-3-2-4-9(16)5-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,7,10-19H,6H2,1H3/t7?,10-,11-,12+,13-,14-/m1/s1
InChIKeyCEJMBXZSOKFMAD-DELNEQSJSA-N
MW300.31 g/mol
LogP-0.73
Rot. Bonds4

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol (PubChem CID 175215462) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
PubChem CID175215462
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
SMILESCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1
InChIInChI=1S/C14H20O7/c1-7(8-3-2-4-9(16)5-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,7,10-19H,6H2,1H3/t7?,10-,11-,12+,13-,14-/m1/s1
InChIKeyCEJMBXZSOKFMAD-DELNEQSJSA-N
XLogP-0.73
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S)-1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 163103651
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(2-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 175220667
(2R,3R,4S,5S,6R)-2-benzhydryloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101271138
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10106330
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
(2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol;phenol
CID 174963793
[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 131751960
2-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163532338

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol (CID 175215462) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol is CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol?
The InChIKey is CEJMBXZSOKFMAD-DELNEQSJSA-N. The full InChI is InChI=1S/C14H20O7/c1-7(8-3-2-4-9(16)5-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,7,10-19H,6H2,1H3/t7?,10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol has a molecular weight of 300.31 g/mol, XLogP of -0.73, 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,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol is sourced from PubChem (CID 175215462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).