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

C24H24F3N3O6 — CID 166457455

IUPAC(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-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](OCc2ccccc2O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H24F3N3O6/c25-15-8-14(9-16(26)20(15)27)17-10-30(29-28-17)21-22(33)19(11-31)36-24(6-3-7-35-24)23(21)34-12-13-4-1-2-5-18(13)32/h1-2,4-5,8-10,19,21-23,31-33H,3,6-7,11-12H2/t19-,21+,22+,23-,24+/m1/s1
InChIKeyWMPIOFPZNXZSLA-SKFMWMRISA-N
MW507.47 g/mol
LogP2.45
Rot. Bonds6

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

(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol (PubChem CID 166457455) has the molecular formula C24H24F3N3O6 and a molecular weight of 507.47 g/mol. Its IUPAC name is (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-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)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
PubChem CID166457455
Molecular FormulaC24H24F3N3O6
Molecular Weight507.47 g/mol
Exact Mass507.16
IUPAC Name(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-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](OCc2ccccc2O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H24F3N3O6/c25-15-8-14(9-16(26)20(15)27)17-10-30(29-28-17)21-22(33)19(11-31)36-24(6-3-7-35-24)23(21)34-12-13-4-1-2-5-18(13)32/h1-2,4-5,8-10,19,21-23,31-33H,3,6-7,11-12H2/t19-,21+,22+,23-,24+/m1/s1
InChIKeyWMPIOFPZNXZSLA-SKFMWMRISA-N
XLogP2.45
TPSA119.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-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)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol (CID 166457455) is (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-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)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-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)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-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](OCc2ccccc2O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol?
The InChIKey is WMPIOFPZNXZSLA-SKFMWMRISA-N. The full InChI is InChI=1S/C24H24F3N3O6/c25-15-8-14(9-16(26)20(15)27)17-10-30(29-28-17)21-22(33)19(11-31)36-24(6-3-7-35-24)23(21)34-12-13-4-1-2-5-18(13)32/h1-2,4-5,8-10,19,21-23,31-33H,3,6-7,11-12H2/t19-,21+,22+,23-,24+/m1/s1.
What are the key properties of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol?
(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol has a molecular weight of 507.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 166457455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).