1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone

C25H30F3N5O6 — CID 163238371

IUPAC1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCN(C(C)=O)CC2)C1
InChIInChI=1S/C25H30F3N5O6/c1-13(35)32-5-3-25(4-6-32)10-15(30-39-25)9-19-24(37-2)22(23(36)20(12-34)38-19)33-11-18(29-31-33)14-7-16(26)21(28)17(27)8-14/h7-8,11,19-20,22-24,34,36H,3-6,9-10,12H2,1-2H3/t19-,20-,22+,23+,24+/m1/s1
InChIKeyCMQXOOGLIWRWJE-QISNUPPCSA-N
MW553.54 g/mol
LogP1.59
Rot. Bonds6

About 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone

1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (PubChem CID 163238371) has the molecular formula C25H30F3N5O6 and a molecular weight of 553.54 g/mol. Its IUPAC name is 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
PubChem CID163238371
Molecular FormulaC25H30F3N5O6
Molecular Weight553.54 g/mol
Exact Mass553.21
IUPAC Name1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCN(C(C)=O)CC2)C1
InChIInChI=1S/C25H30F3N5O6/c1-13(35)32-5-3-25(4-6-32)10-15(30-39-25)9-19-24(37-2)22(23(36)20(12-34)38-19)33-11-18(29-31-33)14-7-16(26)21(28)17(27)8-14/h7-8,11,19-20,22-24,34,36H,3-6,9-10,12H2,1-2H3/t19-,20-,22+,23+,24+/m1/s1
InChIKeyCMQXOOGLIWRWJE-QISNUPPCSA-N
XLogP1.59
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone with MolForge

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Related Compounds

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 166634452
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 1.35
CID 163238373
US20230295182, Example 3.01
CID 163238374

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The IUPAC name of 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (CID 163238371) is 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.
What is the SMILES notation for 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The canonical SMILES for 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCN(C(C)=O)CC2)C1.
What is the InChIKey of 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The InChIKey is CMQXOOGLIWRWJE-QISNUPPCSA-N. The full InChI is InChI=1S/C25H30F3N5O6/c1-13(35)32-5-3-25(4-6-32)10-15(30-39-25)9-19-24(37-2)22(23(36)20(12-34)38-19)33-11-18(29-31-33)14-7-16(26)21(28)17(27)8-14/h7-8,11,19-20,22-24,34,36H,3-6,9-10,12H2,1-2H3/t19-,20-,22+,23+,24+/m1/s1.
What are the key properties of 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone has a molecular weight of 553.54 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is sourced from PubChem (CID 163238371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).