[(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] carbamate

C24H28F3N5O6 — CID 163238367

IUPAC[(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] carbamate
SMILESNC(=O)O[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/C24H28F3N5O6/c25-14-6-12(7-15(26)19(14)27)16-10-32(31-29-16)20-21(34)18(11-33)36-17(22(20)37-23(28)35)8-13-9-24(38-30-13)4-2-1-3-5-24/h6-7,10,17-18,20-22,33-34H,1-5,8-9,11H2,(H2,28,35)/t17-,18-,20+,21+,22+/m1/s1
InChIKeyDKEFKZPBIMPYER-BJKUESEOSA-N
MW539.51 g/mol
LogP2.36
Rot. Bonds6

About [(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] carbamate

[(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] carbamate (PubChem CID 163238367) has the molecular formula C24H28F3N5O6 and a molecular weight of 539.51 g/mol. Its IUPAC name is [(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] carbamate.

Molecular Properties

Compound Name[(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] carbamate
PubChem CID163238367
Molecular FormulaC24H28F3N5O6
Molecular Weight539.51 g/mol
Exact Mass539.20
IUPAC Name[(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] carbamate
SMILESNC(=O)O[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/C24H28F3N5O6/c25-14-6-12(7-15(26)19(14)27)16-10-32(31-29-16)20-21(34)18(11-33)36-17(22(20)37-23(28)35)8-13-9-24(38-30-13)4-2-1-3-5-24/h6-7,10,17-18,20-22,33-34H,1-5,8-9,11H2,(H2,28,35)/t17-,18-,20+,21+,22+/m1/s1
InChIKeyDKEFKZPBIMPYER-BJKUESEOSA-N
XLogP2.36
TPSA154.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
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 [(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] carbamate 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
US11267811, Example 10
CID 156376700
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 2.01
CID 163238368
US20230295182, Example 3.02
CID 163238369

Frequently Asked Questions

What is the IUPAC name of [(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] carbamate?
The IUPAC name of [(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] carbamate (CID 163238367) is [(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] carbamate.
What is the SMILES notation for [(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] carbamate?
The canonical SMILES for [(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] carbamate is NC(=O)O[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 [(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] carbamate?
The InChIKey is DKEFKZPBIMPYER-BJKUESEOSA-N. The full InChI is InChI=1S/C24H28F3N5O6/c25-14-6-12(7-15(26)19(14)27)16-10-32(31-29-16)20-21(34)18(11-33)36-17(22(20)37-23(28)35)8-13-9-24(38-30-13)4-2-1-3-5-24/h6-7,10,17-18,20-22,33-34H,1-5,8-9,11H2,(H2,28,35)/t17-,18-,20+,21+,22+/m1/s1.
What are the key properties of [(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] carbamate?
[(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] carbamate has a molecular weight of 539.51 g/mol, XLogP of 2.36, 6 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)-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] carbamate is sourced from PubChem (CID 163238367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).