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

C14H20O8 — CID 174550398

IUPAC(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OC(O)Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H20O8/c15-6-9-11(18)12(19)13(20)14(21-9)22-10(17)5-7-1-3-8(16)4-2-7/h1-4,9-20H,5-6H2/t9-,10?,11-,12+,13-,14+/m1/s1
InChIKeyKHNWRNHWAFUWIC-CGYCZSGGSA-N
MW316.31 g/mol
LogP-1.93
Rot. Bonds5

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

(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 174550398) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID174550398
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OC(O)Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H20O8/c15-6-9-11(18)12(19)13(20)14(21-9)22-10(17)5-7-1-3-8(16)4-2-7/h1-4,9-20H,5-6H2/t9-,10?,11-,12+,13-,14+/m1/s1
InChIKeyKHNWRNHWAFUWIC-CGYCZSGGSA-N
XLogP-1.93
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 5-1.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
CID 91485925
2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75614524
(2S,3S,4S,5R,6S)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848590
(2S,3R,4S,5S,6R)-2-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848592
(2S,3R,4S,5S,6R)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848591
(2R,3S,4S,5S,6S)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162963247
(2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10896097
(2S)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
CID 162843435
5-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 172883341
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]oxane-3,4,5-triol
CID 24814098

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 174550398) is (2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OC(O)Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KHNWRNHWAFUWIC-CGYCZSGGSA-N. The full InChI is InChI=1S/C14H20O8/c15-6-9-11(18)12(19)13(20)14(21-9)22-10(17)5-7-1-3-8(16)4-2-7/h1-4,9-20H,5-6H2/t9-,10?,11-,12+,13-,14+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 316.31 g/mol, XLogP of -1.93, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 174550398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).