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

C18H20F3N3O5 — CID 166457139

IUPAC(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
SMILESCC1CO[C@@]2(C1)O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2O
InChIInChI=1S/C18H20F3N3O5/c1-8-4-18(28-7-8)17(27)15(16(26)13(6-25)29-18)24-5-12(22-23-24)9-2-10(19)14(21)11(20)3-9/h2-3,5,8,13,15-17,25-27H,4,6-7H2,1H3/t8?,13-,15+,16+,17-,18+/m1/s1
InChIKeyYFVXOPXWRBLXHM-DQTKFNQSSA-N
MW415.37 g/mol
LogP0.77
Rot. Bonds3

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

(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol (PubChem CID 166457139) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol.

Molecular Properties

Compound Name(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
PubChem CID166457139
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Name(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
SMILESCC1CO[C@@]2(C1)O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2O
InChIInChI=1S/C18H20F3N3O5/c1-8-4-18(28-7-8)17(27)15(16(26)13(6-25)29-18)24-5-12(22-23-24)9-2-10(19)14(21)11(20)3-9/h2-3,5,8,13,15-17,25-27H,4,6-7H2,1H3/t8?,13-,15+,16+,17-,18+/m1/s1
InChIKeyYFVXOPXWRBLXHM-DQTKFNQSSA-N
XLogP0.77
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The IUPAC name of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol (CID 166457139) is (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol.
What is the SMILES notation for (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The canonical SMILES for (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol is CC1CO[C@@]2(C1)O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2O.
What is the InChIKey of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The InChIKey is YFVXOPXWRBLXHM-DQTKFNQSSA-N. The full InChI is InChI=1S/C18H20F3N3O5/c1-8-4-18(28-7-8)17(27)15(16(26)13(6-25)29-18)24-5-12(22-23-24)9-2-10(19)14(21)11(20)3-9/h2-3,5,8,13,15-17,25-27H,4,6-7H2,1H3/t8?,13-,15+,16+,17-,18+/m1/s1.
What are the key properties of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol has a molecular weight of 415.37 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol is sourced from PubChem (CID 166457139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).