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

C19H25N3O8 — CID 164626988

IUPACmethyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C19H25N3O8/c1-28-15(24)6-3-7-29-12-5-2-4-11(8-12)13-9-22(21-20-13)19-18(27)17(26)16(25)14(10-23)30-19/h2,4-5,8-9,14,16-19,23,25-27H,3,6-7,10H2,1H3/t14-,16-,17+,18+,19+/m1/s1
InChIKeyXKYACWNVFRLWIG-IQRFUGTFSA-N
MW423.42 g/mol
LogP-0.75
Rot. Bonds8

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

methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate (PubChem CID 164626988) has the molecular formula C19H25N3O8 and a molecular weight of 423.42 g/mol. Its IUPAC name is methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate
PubChem CID164626988
Molecular FormulaC19H25N3O8
Molecular Weight423.42 g/mol
Exact Mass423.16
IUPAC Namemethyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIInChI=1S/C19H25N3O8/c1-28-15(24)6-3-7-29-12-5-2-4-11(8-12)13-9-22(21-20-13)19-18(27)17(26)16(25)14(10-23)30-19/h2,4-5,8-9,14,16-19,23,25-27H,3,6-7,10H2,1H3/t14-,16-,17+,18+,19+/m1/s1
InChIKeyXKYACWNVFRLWIG-IQRFUGTFSA-N
XLogP-0.75
TPSA156.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 57402584
(2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155514282
(2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155516439
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate?
The IUPAC name of methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate (CID 164626988) is methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate is COC(=O)CCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1.
What is the InChIKey of methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate?
The InChIKey is XKYACWNVFRLWIG-IQRFUGTFSA-N. The full InChI is InChI=1S/C19H25N3O8/c1-28-15(24)6-3-7-29-12-5-2-4-11(8-12)13-9-22(21-20-13)19-18(27)17(26)16(25)14(10-23)30-19/h2,4-5,8-9,14,16-19,23,25-27H,3,6-7,10H2,1H3/t14-,16-,17+,18+,19+/m1/s1.
What are the key properties of methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate?
methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate has a molecular weight of 423.42 g/mol, XLogP of -0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate is sourced from PubChem (CID 164626988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).