6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid

C20H27N3O8 — CID 164620119

IUPAC6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C20H27N3O8/c24-11-15-17(27)18(28)19(29)20(31-15)23-10-14(21-22-23)12-5-4-6-13(9-12)30-8-3-1-2-7-16(25)26/h4-6,9-10,15,17-20,24,27-29H,1-3,7-8,11H2,(H,25,26)/t15-,17-,18+,19+,20+/m1/s1
InChIKeyMIKGICXPWUAHFK-LGKHCZOZSA-N
MW437.45 g/mol
LogP-0.06
Rot. Bonds10

About 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid

6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid (PubChem CID 164620119) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid
PubChem CID164620119
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C20H27N3O8/c24-11-15-17(27)18(28)19(29)20(31-15)23-10-14(21-22-23)12-5-4-6-13(9-12)30-8-3-1-2-7-16(25)26/h4-6,9-10,15,17-20,24,27-29H,1-3,7-8,11H2,(H,25,26)/t15-,17-,18+,19+,20+/m1/s1
InChIKeyMIKGICXPWUAHFK-LGKHCZOZSA-N
XLogP-0.06
TPSA167.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 130428263
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]ethoxy]oxane-3,4,5-triol
CID 57397424
methyl 2-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate
CID 164609010
methyl 2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetate
CID 164609427
ethyl 5-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]pentanoate
CID 164609633
ethyl 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoate
CID 164612017
ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate
CID 164612742
ethyl 7-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoate
CID 164613781
2-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid
CID 164614408
2-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]acetic acid
CID 164615250
7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid
CID 164616935
4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoic acid
CID 164617108

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid?
The IUPAC name of 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid (CID 164620119) is 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1.
What is the InChIKey of 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid?
The InChIKey is MIKGICXPWUAHFK-LGKHCZOZSA-N. The full InChI is InChI=1S/C20H27N3O8/c24-11-15-17(27)18(28)19(29)20(31-15)23-10-14(21-22-23)12-5-4-6-13(9-12)30-8-3-1-2-7-16(25)26/h4-6,9-10,15,17-20,24,27-29H,1-3,7-8,11H2,(H,25,26)/t15-,17-,18+,19+,20+/m1/s1.
What are the key properties of 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid?
6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid has a molecular weight of 437.45 g/mol, XLogP of -0.06, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoic acid is sourced from PubChem (CID 164620119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).