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

C28H38F2N4O6 — CID 163238358

IUPAC(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-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(CCC(C(C)(C)O)CC2)C1
InChIInChI=1S/C28H38F2N4O6/c1-15-5-6-18(23(30)22(15)29)19-13-34(33-31-19)24-25(36)21(14-35)39-20(26(24)38-4)11-17-12-28(40-32-17)9-7-16(8-10-28)27(2,3)37/h5-6,13,16,20-21,24-26,35-37H,7-12,14H2,1-4H3/t16?,20-,21-,24+,25+,26+,28?/m1/s1
InChIKeyYPVQSLKSQQHFJM-LWYHJWOQSA-N
MW564.63 g/mol
LogP3.07
Rot. Bonds7

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

(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-5-methoxyoxan-3-ol (PubChem CID 163238358) has the molecular formula C28H38F2N4O6 and a molecular weight of 564.63 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-5-methoxyoxan-3-ol
PubChem CID163238358
Molecular FormulaC28H38F2N4O6
Molecular Weight564.63 g/mol
Exact Mass564.28
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-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(CCC(C(C)(C)O)CC2)C1
InChIInChI=1S/C28H38F2N4O6/c1-15-5-6-18(23(30)22(15)29)19-13-34(33-31-19)24-25(36)21(14-35)39-20(26(24)38-4)11-17-12-28(40-32-17)9-7-16(8-10-28)27(2,3)37/h5-6,13,16,20-21,24-26,35-37H,7-12,14H2,1-4H3/t16?,20-,21-,24+,25+,26+,28?/m1/s1
InChIKeyYPVQSLKSQQHFJM-LWYHJWOQSA-N
XLogP3.07
TPSA131.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-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]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-5-methoxyoxan-3-ol (CID 163238358) is (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-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]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-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(CCC(C(C)(C)O)CC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-5-methoxyoxan-3-ol?
The InChIKey is YPVQSLKSQQHFJM-LWYHJWOQSA-N. The full InChI is InChI=1S/C28H38F2N4O6/c1-15-5-6-18(23(30)22(15)29)19-13-34(33-31-19)24-25(36)21(14-35)39-20(26(24)38-4)11-17-12-28(40-32-17)9-7-16(8-10-28)27(2,3)37/h5-6,13,16,20-21,24-26,35-37H,7-12,14H2,1-4H3/t16?,20-,21-,24+,25+,26+,28?/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)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-5-methoxyoxan-3-ol has a molecular weight of 564.63 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 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-(hydroxymethyl)-6-[[8-(2-hydroxypropan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-5-methoxyoxan-3-ol is sourced from PubChem (CID 163238358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).