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

C18H28O8 — CID 177484289

IUPAC(2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](OCCCCCCc2ccc(O)cc2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H28O8/c19-10-14-15(22)16(23)17(24)18(26-14)25-8-4-2-1-3-5-11-6-7-12(20)9-13(11)21/h6-7,9,14-24H,1-5,8,10H2/t14-,15-,16+,17-,18-/m0/s1
InChIKeyVQRMLIMQHYHMKT-JCECYMMASA-N
MW372.41 g/mol
LogP0.02
Rot. Bonds9

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

(2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 177484289) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID177484289
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name(2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](OCCCCCCc2ccc(O)cc2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H28O8/c19-10-14-15(22)16(23)17(24)18(26-14)25-8-4-2-1-3-5-11-6-7-12(20)9-13(11)21/h6-7,9,14-24H,1-5,8,10H2/t14-,15-,16+,17-,18-/m0/s1
InChIKeyVQRMLIMQHYHMKT-JCECYMMASA-N
XLogP0.02
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.41
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(2,4,6-trihydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 156548372
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 148709502
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
2-hydroxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid
CID 66851018
2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149471263
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 177484289) is (2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1O[C@H](OCCCCCCc2ccc(O)cc2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VQRMLIMQHYHMKT-JCECYMMASA-N. The full InChI is InChI=1S/C18H28O8/c19-10-14-15(22)16(23)17(24)18(26-14)25-8-4-2-1-3-5-11-6-7-12(20)9-13(11)21/h6-7,9,14-24H,1-5,8,10H2/t14-,15-,16+,17-,18-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 372.41 g/mol, XLogP of 0.02, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 177484289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).