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

C26H32F2N4O7 — CID 163238380

IUPAC2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid
SMILESCc1ccc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@H](CC4=NOC5(CCCCC5)C4)[C@@H]3OCC(=O)O)nn2)c(F)c1F
InChIInChI=1S/C26H32F2N4O7/c1-14-5-6-16(22(28)21(14)27)17-11-32(31-29-17)23-24(36)19(12-33)38-18(25(23)37-13-20(34)35)9-15-10-26(39-30-15)7-3-2-4-8-26/h5-6,11,18-19,23-25,33,36H,2-4,7-10,12-13H2,1H3,(H,34,35)/t18-,19-,23+,24+,25+/m1/s1
InChIKeyNXCJPDPXBVHRCT-YNGJRPBFSA-N
MW550.56 g/mol
LogP2.53
Rot. Bonds8

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

2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid (PubChem CID 163238380) has the molecular formula C26H32F2N4O7 and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid
PubChem CID163238380
Molecular FormulaC26H32F2N4O7
Molecular Weight550.56 g/mol
Exact Mass550.22
IUPAC Name2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid
SMILESCc1ccc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@H](CC4=NOC5(CCCCC5)C4)[C@@H]3OCC(=O)O)nn2)c(F)c1F
InChIInChI=1S/C26H32F2N4O7/c1-14-5-6-16(22(28)21(14)27)17-11-32(31-29-17)23-24(36)19(12-33)38-18(25(23)37-13-20(34)35)9-15-10-26(39-30-15)7-3-2-4-8-26/h5-6,11,18-19,23-25,33,36H,2-4,7-10,12-13H2,1H3,(H,34,35)/t18-,19-,23+,24+,25+/m1/s1
InChIKeyNXCJPDPXBVHRCT-YNGJRPBFSA-N
XLogP2.53
TPSA148.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(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
US20230295182, Example 1.35
CID 163238373

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid (CID 163238380) is 2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid is Cc1ccc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@H](CC4=NOC5(CCCCC5)C4)[C@@H]3OCC(=O)O)nn2)c(F)c1F.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid?
The InChIKey is NXCJPDPXBVHRCT-YNGJRPBFSA-N. The full InChI is InChI=1S/C26H32F2N4O7/c1-14-5-6-16(22(28)21(14)27)17-11-32(31-29-17)23-24(36)19(12-33)38-18(25(23)37-13-20(34)35)9-15-10-26(39-30-15)7-3-2-4-8-26/h5-6,11,18-19,23-25,33,36H,2-4,7-10,12-13H2,1H3,(H,34,35)/t18-,19-,23+,24+,25+/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid?
2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid has a molecular weight of 550.56 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 163238380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).