(2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol

C23H27F3N4O6 — CID 163238373

IUPAC(2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(F)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCOCC2)C1
InChIInChI=1S/C23H27F3N4O6/c1-33-22-16(8-12-9-23(36-28-12)4-6-34-7-5-23)35-17(11-31)21(32)20(22)30-10-15(27-29-30)13-2-3-14(24)19(26)18(13)25/h2-3,10,16-17,20-22,31-32H,4-9,11H2,1H3/t16-,17-,20+,21+,22+/m1/s1
InChIKeyJXEYDRXYGINNSA-MLMGXCOMSA-N
MW512.49 g/mol
LogP1.75
Rot. Bonds6

About (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 163238373) has the molecular formula C23H27F3N4O6 and a molecular weight of 512.49 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID163238373
Molecular FormulaC23H27F3N4O6
Molecular Weight512.49 g/mol
Exact Mass512.19
IUPAC Name(2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(F)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCOCC2)C1
InChIInChI=1S/C23H27F3N4O6/c1-33-22-16(8-12-9-23(36-28-12)4-6-34-7-5-23)35-17(11-31)21(32)20(22)30-10-15(27-29-30)13-2-3-14(24)19(26)18(13)25/h2-3,10,16-17,20-22,31-32H,4-9,11H2,1H3/t16-,17-,20+,21+,22+/m1/s1
InChIKeyJXEYDRXYGINNSA-MLMGXCOMSA-N
XLogP1.75
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 163238373) is (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(F)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCOCC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is JXEYDRXYGINNSA-MLMGXCOMSA-N. The full InChI is InChI=1S/C23H27F3N4O6/c1-33-22-16(8-12-9-23(36-28-12)4-6-34-7-5-23)35-17(11-31)21(32)20(22)30-10-15(27-29-30)13-2-3-14(24)19(26)18(13)25/h2-3,10,16-17,20-22,31-32H,4-9,11H2,1H3/t16-,17-,20+,21+,22+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 512.49 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-(1,8-dioxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 163238373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).