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-azaspiro[4.5]dec-2-en-8-ol

C24H29F3N4O6 — CID 163238368

IUPAC3-[[(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-azaspiro[4.5]dec-2-en-8-ol
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(CCC(O)CC2)C1
InChIInChI=1S/C24H29F3N4O6/c1-35-23-18(8-13-9-24(37-29-13)4-2-14(33)3-5-24)36-19(11-32)22(34)21(23)31-10-17(28-30-31)12-6-15(25)20(27)16(26)7-12/h6-7,10,14,18-19,21-23,32-34H,2-5,8-9,11H2,1H3/t14?,18-,19-,21+,22+,23+,24?/m1/s1
InChIKeyWCIVRVMUKGRHHP-KKQAEORZSA-N
MW526.51 g/mol
LogP1.88
Rot. Bonds6

About 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-azaspiro[4.5]dec-2-en-8-ol

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-azaspiro[4.5]dec-2-en-8-ol (PubChem CID 163238368) has the molecular formula C24H29F3N4O6 and a molecular weight of 526.51 g/mol. Its IUPAC name is 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-azaspiro[4.5]dec-2-en-8-ol.

Molecular Properties

Compound Name3-[[(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-azaspiro[4.5]dec-2-en-8-ol
PubChem CID163238368
Molecular FormulaC24H29F3N4O6
Molecular Weight526.51 g/mol
Exact Mass526.20
IUPAC Name3-[[(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-azaspiro[4.5]dec-2-en-8-ol
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(CCC(O)CC2)C1
InChIInChI=1S/C24H29F3N4O6/c1-35-23-18(8-13-9-24(37-29-13)4-2-14(33)3-5-24)36-19(11-32)22(34)21(23)31-10-17(28-30-31)12-6-15(25)20(27)16(26)7-12/h6-7,10,14,18-19,21-23,32-34H,2-5,8-9,11H2,1H3/t14?,18-,19-,21+,22+,23+,24?/m1/s1
InChIKeyWCIVRVMUKGRHHP-KKQAEORZSA-N
XLogP1.88
TPSA131.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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-azaspiro[4.5]dec-2-en-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-azaspiro[4.5]dec-2-en-8-ol?
The IUPAC name of 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-azaspiro[4.5]dec-2-en-8-ol (CID 163238368) is 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-azaspiro[4.5]dec-2-en-8-ol.
What is the SMILES notation for 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-azaspiro[4.5]dec-2-en-8-ol?
The canonical SMILES for 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-azaspiro[4.5]dec-2-en-8-ol 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(CCC(O)CC2)C1.
What is the InChIKey of 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-azaspiro[4.5]dec-2-en-8-ol?
The InChIKey is WCIVRVMUKGRHHP-KKQAEORZSA-N. The full InChI is InChI=1S/C24H29F3N4O6/c1-35-23-18(8-13-9-24(37-29-13)4-2-14(33)3-5-24)36-19(11-32)22(34)21(23)31-10-17(28-30-31)12-6-15(25)20(27)16(26)7-12/h6-7,10,14,18-19,21-23,32-34H,2-5,8-9,11H2,1H3/t14?,18-,19-,21+,22+,23+,24?/m1/s1.
What are the key properties of 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-azaspiro[4.5]dec-2-en-8-ol?
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-azaspiro[4.5]dec-2-en-8-ol has a molecular weight of 526.51 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-azaspiro[4.5]dec-2-en-8-ol is sourced from PubChem (CID 163238368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).