(5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol

C17H18F3N3O5 — CID 166457133

IUPAC(5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
SMILESOC[C@H]1O[C@]2(CCCO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C17H18F3N3O5/c18-9-4-8(5-10(19)13(9)20)11-6-23(22-21-11)14-15(25)12(7-24)28-17(16(14)26)2-1-3-27-17/h4-6,12,14-16,24-26H,1-3,7H2/t12-,14+,15+,16-,17-/m1/s1
InChIKeyLCUOTJTWESTWEP-UVLCOCDESA-N
MW401.34 g/mol
LogP0.52
Rot. Bonds3

About (5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol

(5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol (PubChem CID 166457133) has the molecular formula C17H18F3N3O5 and a molecular weight of 401.34 g/mol. Its IUPAC name is (5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol.

Molecular Properties

Compound Name(5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
PubChem CID166457133
Molecular FormulaC17H18F3N3O5
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name(5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
SMILESOC[C@H]1O[C@]2(CCCO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C17H18F3N3O5/c18-9-4-8(5-10(19)13(9)20)11-6-23(22-21-11)14-15(25)12(7-24)28-17(16(14)26)2-1-3-27-17/h4-6,12,14-16,24-26H,1-3,7H2/t12-,14+,15+,16-,17-/m1/s1
InChIKeyLCUOTJTWESTWEP-UVLCOCDESA-N
XLogP0.52
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The IUPAC name of (5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol (CID 166457133) is (5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol.
What is the SMILES notation for (5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The canonical SMILES for (5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol is OC[C@H]1O[C@]2(CCCO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The InChIKey is LCUOTJTWESTWEP-UVLCOCDESA-N. The full InChI is InChI=1S/C17H18F3N3O5/c18-9-4-8(5-10(19)13(9)20)11-6-23(22-21-11)14-15(25)12(7-24)28-17(16(14)26)2-1-3-27-17/h4-6,12,14-16,24-26H,1-3,7H2/t12-,14+,15+,16-,17-/m1/s1.
What are the key properties of (5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
(5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol has a molecular weight of 401.34 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol is sourced from PubChem (CID 166457133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).