methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate

C26H31F3N4O7 — CID 163238421

IUPACmethyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate
SMILESCOC(=O)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(CCCCC2)C1
InChIInChI=1S/C26H31F3N4O7/c1-37-21(35)13-38-25-19(9-15-10-26(40-31-15)5-3-2-4-6-26)39-20(12-34)24(36)23(25)33-11-18(30-32-33)14-7-16(27)22(29)17(28)8-14/h7-8,11,19-20,23-25,34,36H,2-6,9-10,12-13H2,1H3/t19-,20-,23+,24+,25+/m1/s1
InChIKeyPJAHRPHYVLAEFO-IFDNJSJMSA-N
MW568.55 g/mol
LogP2.45
Rot. Bonds8

About methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate

methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate (PubChem CID 163238421) has the molecular formula C26H31F3N4O7 and a molecular weight of 568.55 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate
PubChem CID163238421
Molecular FormulaC26H31F3N4O7
Molecular Weight568.55 g/mol
Exact Mass568.21
IUPAC Namemethyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate
SMILESCOC(=O)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(CCCCC2)C1
InChIInChI=1S/C26H31F3N4O7/c1-37-21(35)13-38-25-19(9-15-10-26(40-31-15)5-3-2-4-6-26)39-20(12-34)24(36)23(25)33-11-18(30-32-33)14-7-16(27)22(29)17(28)8-14/h7-8,11,19-20,23-25,34,36H,2-6,9-10,12-13H2,1H3/t19-,20-,23+,24+,25+/m1/s1
InChIKeyPJAHRPHYVLAEFO-IFDNJSJMSA-N
XLogP2.45
TPSA137.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate 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 2.30
CID 163238371
US20230295182, Example 1.35
CID 163238373

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate (CID 163238421) is methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate is COC(=O)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(CCCCC2)C1.
What is the InChIKey of methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate?
The InChIKey is PJAHRPHYVLAEFO-IFDNJSJMSA-N. The full InChI is InChI=1S/C26H31F3N4O7/c1-37-21(35)13-38-25-19(9-15-10-26(40-31-15)5-3-2-4-6-26)39-20(12-34)24(36)23(25)33-11-18(30-32-33)14-7-16(27)22(29)17(28)8-14/h7-8,11,19-20,23-25,34,36H,2-6,9-10,12-13H2,1H3/t19-,20-,23+,24+,25+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate?
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate has a molecular weight of 568.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate is sourced from PubChem (CID 163238421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).