ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate

C24H35N3O8 — CID 164612742

IUPACethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate
SMILESCCOC(=O)CCCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C24H35N3O8/c1-2-33-20(29)8-6-4-3-5-7-13-34-17-11-9-16(10-12-17)18-14-27(26-25-18)24-23(32)22(31)21(30)19(15-28)35-24/h9-12,14,19,21-24,28,30-32H,2-8,13,15H2,1H3/t19-,21-,22+,23+,24+/m1/s1
InChIKeyLEJVMFPVEDPPGP-AZKGINQHSA-N
MW493.56 g/mol
LogP1.20
Rot. Bonds13

About ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate

ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate (PubChem CID 164612742) has the molecular formula C24H35N3O8 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate.

Molecular Properties

Compound Nameethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate
PubChem CID164612742
Molecular FormulaC24H35N3O8
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Nameethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate
SMILESCCOC(=O)CCCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C24H35N3O8/c1-2-33-20(29)8-6-4-3-5-7-13-34-17-11-9-16(10-12-17)18-14-27(26-25-18)24-23(32)22(31)21(30)19(15-28)35-24/h9-12,14,19,21-24,28,30-32H,2-8,13,15H2,1H3/t19-,21-,22+,23+,24+/m1/s1
InChIKeyLEJVMFPVEDPPGP-AZKGINQHSA-N
XLogP1.20
TPSA156.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 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
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 ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate?
The IUPAC name of 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) is ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate.
What is the SMILES notation for ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate?
The canonical SMILES for ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate is CCOC(=O)CCCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate?
The InChIKey is LEJVMFPVEDPPGP-AZKGINQHSA-N. The full InChI is InChI=1S/C24H35N3O8/c1-2-33-20(29)8-6-4-3-5-7-13-34-17-11-9-16(10-12-17)18-14-27(26-25-18)24-23(32)22(31)21(30)19(15-28)35-24/h9-12,14,19,21-24,28,30-32H,2-8,13,15H2,1H3/t19-,21-,22+,23+,24+/m1/s1.
What are the key properties of ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate?
ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate has a molecular weight of 493.56 g/mol, XLogP of 1.20, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenoxy]octanoate is sourced from PubChem (CID 164612742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).