7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid

C21H29N3O8 — CID 164616935

IUPAC7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C21H29N3O8/c25-12-16-18(28)19(29)20(30)21(32-16)24-11-15(22-23-24)13-6-8-14(9-7-13)31-10-4-2-1-3-5-17(26)27/h6-9,11,16,18-21,25,28-30H,1-5,10,12H2,(H,26,27)/t16-,18-,19+,20+,21+/m1/s1
InChIKeyZYUGSHHBJQDFSO-TZMRYXNNSA-N
MW451.48 g/mol
LogP0.33
Rot. Bonds11

About 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid

7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid (PubChem CID 164616935) has the molecular formula C21H29N3O8 and a molecular weight of 451.48 g/mol. Its IUPAC name is 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid
PubChem CID164616935
Molecular FormulaC21H29N3O8
Molecular Weight451.48 g/mol
Exact Mass451.20
IUPAC Name7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C21H29N3O8/c25-12-16-18(28)19(29)20(30)21(32-16)24-11-15(22-23-24)13-6-8-14(9-7-13)31-10-4-2-1-3-5-17(26)27/h6-9,11,16,18-21,25,28-30H,1-5,10,12H2,(H,26,27)/t16-,18-,19+,20+,21+/m1/s1
InChIKeyZYUGSHHBJQDFSO-TZMRYXNNSA-N
XLogP0.33
TPSA167.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 50.33
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

(2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155514282
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
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
ethyl 6-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]hexanoate
CID 164617267
ethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate
CID 164619370

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid?
The IUPAC name of 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) is 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid.
What is the SMILES notation for 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid?
The canonical SMILES for 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid is O=C(O)CCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid?
The InChIKey is ZYUGSHHBJQDFSO-TZMRYXNNSA-N. The full InChI is InChI=1S/C21H29N3O8/c25-12-16-18(28)19(29)20(30)21(32-16)24-11-15(22-23-24)13-6-8-14(9-7-13)31-10-4-2-1-3-5-17(26)27/h6-9,11,16,18-21,25,28-30H,1-5,10,12H2,(H,26,27)/t16-,18-,19+,20+,21+/m1/s1.
What are the key properties of 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid?
7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid has a molecular weight of 451.48 g/mol, XLogP of 0.33, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]heptanoic acid is sourced from PubChem (CID 164616935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).