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]oxyacetic acid

C25H29F3N4O7 — CID 163238389

IUPAC2-[(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]oxyacetic acid
SMILESO=C(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/C25H29F3N4O7/c26-15-6-13(7-16(27)21(15)28)17-10-32(31-29-17)22-23(36)19(11-33)38-18(24(22)37-12-20(34)35)8-14-9-25(39-30-14)4-2-1-3-5-25/h6-7,10,18-19,22-24,33,36H,1-5,8-9,11-12H2,(H,34,35)/t18-,19-,22+,23+,24+/m1/s1
InChIKeyUEMNPBATOBHIIG-PGEXYDAJSA-N
MW554.52 g/mol
LogP2.36
Rot. Bonds8

About 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]oxyacetic acid

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]oxyacetic acid (PubChem CID 163238389) has the molecular formula C25H29F3N4O7 and a molecular weight of 554.52 g/mol. Its IUPAC name is 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]oxyacetic acid.

Molecular Properties

Compound Name2-[(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]oxyacetic acid
PubChem CID163238389
Molecular FormulaC25H29F3N4O7
Molecular Weight554.52 g/mol
Exact Mass554.20
IUPAC Name2-[(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]oxyacetic acid
SMILESO=C(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/C25H29F3N4O7/c26-15-6-13(7-16(27)21(15)28)17-10-32(31-29-17)22-23(36)19(11-33)38-18(24(22)37-12-20(34)35)8-14-9-25(39-30-14)4-2-1-3-5-25/h6-7,10,18-19,22-24,33,36H,1-5,8-9,11-12H2,(H,34,35)/t18-,19-,22+,23+,24+/m1/s1
InChIKeyUEMNPBATOBHIIG-PGEXYDAJSA-N
XLogP2.36
TPSA148.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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]oxyacetic acid 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
US10774102, Example 35
CID 122468150
US11267811, Example 3
CID 138516470
US11377464, Example 35
CID 155657377
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

Frequently Asked Questions

What is the IUPAC name of 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]oxyacetic acid?
The IUPAC name of 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]oxyacetic acid (CID 163238389) is 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]oxyacetic acid.
What is the SMILES notation for 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]oxyacetic acid?
The canonical SMILES for 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]oxyacetic acid is O=C(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 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]oxyacetic acid?
The InChIKey is UEMNPBATOBHIIG-PGEXYDAJSA-N. The full InChI is InChI=1S/C25H29F3N4O7/c26-15-6-13(7-16(27)21(15)28)17-10-32(31-29-17)22-23(36)19(11-33)38-18(24(22)37-12-20(34)35)8-14-9-25(39-30-14)4-2-1-3-5-25/h6-7,10,18-19,22-24,33,36H,1-5,8-9,11-12H2,(H,34,35)/t18-,19-,22+,23+,24+/m1/s1.
What are the key properties of 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]oxyacetic acid?
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]oxyacetic acid has a molecular weight of 554.52 g/mol, XLogP of 2.36, 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)-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]oxyacetic acid is sourced from PubChem (CID 163238389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).