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

C25H30F2N4O7 — CID 163238438

IUPAC[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-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(CCOCC2)C1
InChIInChI=1S/C25H30F2N4O7/c1-13-3-4-16(21(27)20(13)26)17-11-31(30-28-17)22-23(34)19(12-32)37-18(24(22)36-14(2)33)9-15-10-25(38-29-15)5-7-35-8-6-25/h3-4,11,18-19,22-24,32,34H,5-10,12H2,1-2H3/t18-,19-,22+,23+,24+/m1/s1
InChIKeyHURGGBFMJRZMGJ-PGEXYDAJSA-N
MW536.53 g/mol
LogP1.84
Rot. Bonds6

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

[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 163238438) has the molecular formula C25H30F2N4O7 and a molecular weight of 536.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-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-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID163238438
Molecular FormulaC25H30F2N4O7
Molecular Weight536.53 g/mol
Exact Mass536.21
IUPAC Name[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-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(CCOCC2)C1
InChIInChI=1S/C25H30F2N4O7/c1-13-3-4-16(21(27)20(13)26)17-11-31(30-28-17)22-23(34)19(12-32)37-18(24(22)36-14(2)33)9-15-10-25(38-29-15)5-7-35-8-6-25/h3-4,11,18-19,22-24,32,34H,5-10,12H2,1-2H3/t18-,19-,22+,23+,24+/m1/s1
InChIKeyHURGGBFMJRZMGJ-PGEXYDAJSA-N
XLogP1.84
TPSA137.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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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-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-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-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 163238438) is [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-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-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-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-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-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(CCOCC2)C1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is HURGGBFMJRZMGJ-PGEXYDAJSA-N. The full InChI is InChI=1S/C25H30F2N4O7/c1-13-3-4-16(21(27)20(13)26)17-11-31(30-28-17)22-23(34)19(12-32)37-18(24(22)36-14(2)33)9-15-10-25(38-29-15)5-7-35-8-6-25/h3-4,11,18-19,22-24,32,34H,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-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 536.53 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 163238438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).