(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol

C25H32F2N4O5 — CID 163238417

IUPAC(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1
InChIInChI=1S/C25H32F2N4O5/c1-14-6-7-16(21(27)20(14)26)17-12-31(30-28-17)22-23(33)19(13-32)35-18(24(22)34-2)10-15-11-25(36-29-15)8-4-3-5-9-25/h6-7,12,18-19,22-24,32-33H,3-5,8-11,13H2,1-2H3/t18-,19-,22+,23+,24+/m1/s1
InChIKeyXSCFUEGLPKOXPY-PGEXYDAJSA-N
MW506.55 g/mol
LogP3.08
Rot. Bonds6

About (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol

(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol (PubChem CID 163238417) has the molecular formula C25H32F2N4O5 and a molecular weight of 506.55 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol
PubChem CID163238417
Molecular FormulaC25H32F2N4O5
Molecular Weight506.55 g/mol
Exact Mass506.23
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1
InChIInChI=1S/C25H32F2N4O5/c1-14-6-7-16(21(27)20(14)26)17-12-31(30-28-17)22-23(33)19(13-32)35-18(24(22)34-2)10-15-11-25(36-29-15)8-4-3-5-9-25/h6-7,12,18-19,22-24,32-33H,3-5,8-11,13H2,1-2H3/t18-,19-,22+,23+,24+/m1/s1
InChIKeyXSCFUEGLPKOXPY-PGEXYDAJSA-N
XLogP3.08
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol 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-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol (CID 163238417) is (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCCCC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol?
The InChIKey is XSCFUEGLPKOXPY-PGEXYDAJSA-N. The full InChI is InChI=1S/C25H32F2N4O5/c1-14-6-7-16(21(27)20(14)26)17-12-31(30-28-17)22-23(33)19(13-32)35-18(24(22)34-2)10-15-11-25(36-29-15)8-4-3-5-9-25/h6-7,12,18-19,22-24,32-33H,3-5,8-11,13H2,1-2H3/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-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol?
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol has a molecular weight of 506.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-ol is sourced from PubChem (CID 163238417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).