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

C20H27N3O8 — CID 164619370

IUPACethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C20H27N3O8/c1-2-29-16(25)4-3-9-30-13-7-5-12(6-8-13)14-10-23(22-21-14)20-19(28)18(27)17(26)15(11-24)31-20/h5-8,10,15,17-20,24,26-28H,2-4,9,11H2,1H3/t15-,17-,18+,19+,20+/m1/s1
InChIKeyDCKTWNMRJQPVLV-LGKHCZOZSA-N
MW437.45 g/mol
LogP-0.36
Rot. Bonds9

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

ethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate (PubChem CID 164619370) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is ethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate
PubChem CID164619370
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Nameethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C20H27N3O8/c1-2-29-16(25)4-3-9-30-13-7-5-12(6-8-13)14-10-23(22-21-14)20-19(28)18(27)17(26)15(11-24)31-20/h5-8,10,15,17-20,24,26-28H,2-4,9,11H2,1H3/t15-,17-,18+,19+,20+/m1/s1
InChIKeyDCKTWNMRJQPVLV-LGKHCZOZSA-N
XLogP-0.36
TPSA156.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 5-0.36
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

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 57399085
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenoxyphenyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 137637568
7-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-4-methylchromen-2-one
CID 145978161
(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 ethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate?
The IUPAC name of 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) is ethyl 4-[4-[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 ethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of ethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate?
The InChIKey is DCKTWNMRJQPVLV-LGKHCZOZSA-N. The full InChI is InChI=1S/C20H27N3O8/c1-2-29-16(25)4-3-9-30-13-7-5-12(6-8-13)14-10-23(22-21-14)20-19(28)18(27)17(26)15(11-24)31-20/h5-8,10,15,17-20,24,26-28H,2-4,9,11H2,1H3/t15-,17-,18+,19+,20+/m1/s1.
What are the key properties of ethyl 4-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]butanoate?
ethyl 4-[4-[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 437.45 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[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 164619370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).