[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C26H30F4N4O6 — CID 163238376

IUPAC[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCC(F)(F)CC2)C1
InChIInChI=1S/C26H30F4N4O6/c1-13-3-4-16(21(28)20(13)27)17-11-34(33-31-17)22-23(37)19(12-35)39-18(24(22)38-14(2)36)9-15-10-25(40-32-15)5-7-26(29,30)8-6-25/h3-4,11,18-19,22-24,35,37H,5-10,12H2,1-2H3/t18-,19-,22+,23+,24+/m1/s1
InChIKeyNYMYHXASTIYJKQ-PGEXYDAJSA-N
MW570.54 g/mol
LogP3.24
Rot. Bonds6

About [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 163238376) has the molecular formula C26H30F4N4O6 and a molecular weight of 570.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID163238376
Molecular FormulaC26H30F4N4O6
Molecular Weight570.54 g/mol
Exact Mass570.21
IUPAC Name[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCC(F)(F)CC2)C1
InChIInChI=1S/C26H30F4N4O6/c1-13-3-4-16(21(28)20(13)27)17-11-34(33-31-17)22-23(37)19(12-35)39-18(24(22)38-14(2)36)9-15-10-25(40-32-15)5-7-26(29,30)8-6-25/h3-4,11,18-19,22-24,35,37H,5-10,12H2,1-2H3/t18-,19-,22+,23+,24+/m1/s1
InChIKeyNYMYHXASTIYJKQ-PGEXYDAJSA-N
XLogP3.24
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 46893411
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
US20230295182, Example 1.54
CID 163238358
US20230295182, Example 1.18
CID 163238359
US20230295182, Example 1.13
CID 163238360
US20230295182, Example 2.16
CID 163238364
US20230295182, Example 1.73
CID 163238367
US20230295182, Example 2.01
CID 163238368
US20230295182, Example 3.02
CID 163238369
US20230295182, Example 2.17
CID 163238370
US20230295182, Example 2.30
CID 163238371

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 163238376) is [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCC(F)(F)CC2)C1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is NYMYHXASTIYJKQ-PGEXYDAJSA-N. The full InChI is InChI=1S/C26H30F4N4O6/c1-13-3-4-16(21(28)20(13)27)17-11-34(33-31-17)22-23(37)19(12-35)39-18(24(22)38-14(2)36)9-15-10-25(40-32-15)5-7-26(29,30)8-6-25/h3-4,11,18-19,22-24,35,37H,5-10,12H2,1-2H3/t18-,19-,22+,23+,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 570.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-[(8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)methyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 163238376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).