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

C24H30F2N4O6 — CID 163238401

IUPAC(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-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(CCOCC2)C1
InChIInChI=1S/C24H30F2N4O6/c1-13-3-4-15(20(26)19(13)25)16-11-30(29-27-16)21-22(32)18(12-31)35-17(23(21)33-2)9-14-10-24(36-28-14)5-7-34-8-6-24/h3-4,11,17-18,21-23,31-32H,5-10,12H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeyIPSRRNJIPKSWRU-JGOTUQMDSA-N
MW508.52 g/mol
LogP1.92
Rot. Bonds6

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

(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 163238401) has the molecular formula C24H30F2N4O6 and a molecular weight of 508.52 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID163238401
Molecular FormulaC24H30F2N4O6
Molecular Weight508.52 g/mol
Exact Mass508.21
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-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(CCOCC2)C1
InChIInChI=1S/C24H30F2N4O6/c1-13-3-4-15(20(26)19(13)25)16-11-30(29-27-16)21-22(32)18(12-31)35-17(23(21)33-2)9-14-10-24(36-28-14)5-7-34-8-6-24/h3-4,11,17-18,21-23,31-32H,5-10,12H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeyIPSRRNJIPKSWRU-JGOTUQMDSA-N
XLogP1.92
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-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]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 163238401) is (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-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(CCOCC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is IPSRRNJIPKSWRU-JGOTUQMDSA-N. The full InChI is InChI=1S/C24H30F2N4O6/c1-13-3-4-15(20(26)19(13)25)16-11-30(29-27-16)21-22(32)18(12-31)35-17(23(21)33-2)9-14-10-24(36-28-14)5-7-34-8-6-24/h3-4,11,17-18,21-23,31-32H,5-10,12H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 508.52 g/mol, XLogP of 1.92, 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]-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 163238401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).