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

C14H20O6 — CID 25115877

IUPAC(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
SMILESOC[C@H]1OC(O)[C@H](CCc2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H20O6/c15-7-11-13(18)12(17)10(14(19)20-11)6-3-8-1-4-9(16)5-2-8/h1-2,4-5,10-19H,3,6-7H2/t10-,11-,12-,13-,14?/m1/s1
InChIKeyWMMKZMWSQOAFIM-GNMOMJPPSA-N
MW284.31 g/mol
LogP-0.63
Rot. Bonds4

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

(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol (PubChem CID 25115877) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
PubChem CID25115877
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
SMILESOC[C@H]1OC(O)[C@H](CCc2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H20O6/c15-7-11-13(18)12(17)10(14(19)20-11)6-3-8-1-4-9(16)5-2-8/h1-2,4-5,10-19H,3,6-7H2/t10-,11-,12-,13-,14?/m1/s1
InChIKeyWMMKZMWSQOAFIM-GNMOMJPPSA-N
XLogP-0.63
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R,5R,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
CID 25115878
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25115883
1-(4-hydroxyphenyl)-2-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 25114974
(2S,4R,5S)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolane-2,3-diol
CID 174151377
(3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70651319
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 175595528
(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175930590
(2R,4S,5S)-6-(hydroxymethyl)-4-(2-naphthalen-2-ylethyl)oxane-2,3,5-triol
CID 71169892
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol
CID 932901
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol
CID 153273415

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol (CID 25115877) is (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol is OC[C@H]1OC(O)[C@H](CCc2ccc(O)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol?
The InChIKey is WMMKZMWSQOAFIM-GNMOMJPPSA-N. The full InChI is InChI=1S/C14H20O6/c15-7-11-13(18)12(17)10(14(19)20-11)6-3-8-1-4-9(16)5-2-8/h1-2,4-5,10-19H,3,6-7H2/t10-,11-,12-,13-,14?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol?
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol has a molecular weight of 284.31 g/mol, XLogP of -0.63, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol is sourced from PubChem (CID 25115877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).