(5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol

C19H20F5N3O5 — CID 166457176

IUPAC(5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
SMILESOC[C@H]1O[C@@]2(CCCO2)[C@H](OCC(F)F)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C19H20F5N3O5/c20-10-4-9(5-11(21)15(10)24)12-6-27(26-25-12)16-17(29)13(7-28)32-19(2-1-3-31-19)18(16)30-8-14(22)23/h4-6,13-14,16-18,28-29H,1-3,7-8H2/t13-,16+,17+,18-,19+/m1/s1
InChIKeyRGULYPPIOLZBLB-DTBDJWGBSA-N
MW465.38 g/mol
LogP1.81
Rot. Bonds6

About (5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol

(5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol (PubChem CID 166457176) has the molecular formula C19H20F5N3O5 and a molecular weight of 465.38 g/mol. Its IUPAC name is (5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol.

Molecular Properties

Compound Name(5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
PubChem CID166457176
Molecular FormulaC19H20F5N3O5
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC Name(5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
SMILESOC[C@H]1O[C@@]2(CCCO2)[C@H](OCC(F)F)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C19H20F5N3O5/c20-10-4-9(5-11(21)15(10)24)12-6-27(26-25-12)16-17(29)13(7-28)32-19(2-1-3-31-19)18(16)30-8-14(22)23/h4-6,13-14,16-18,28-29H,1-3,7-8H2/t13-,16+,17+,18-,19+/m1/s1
InChIKeyRGULYPPIOLZBLB-DTBDJWGBSA-N
XLogP1.81
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
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 (5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol?
The IUPAC name of (5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol (CID 166457176) is (5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol.
What is the SMILES notation for (5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol?
The canonical SMILES for (5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol is OC[C@H]1O[C@@]2(CCCO2)[C@H](OCC(F)F)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol?
The InChIKey is RGULYPPIOLZBLB-DTBDJWGBSA-N. The full InChI is InChI=1S/C19H20F5N3O5/c20-10-4-9(5-11(21)15(10)24)12-6-27(26-25-12)16-17(29)13(7-28)32-19(2-1-3-31-19)18(16)30-8-14(22)23/h4-6,13-14,16-18,28-29H,1-3,7-8H2/t13-,16+,17+,18-,19+/m1/s1.
What are the key properties of (5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol?
(5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol has a molecular weight of 465.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 166457176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).