[(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

C21H22F3NO5 — CID 171557773

IUPAC[(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)[C@@H](c3ccccc3)O[C@H](CO)[C@@H]2O1
InChIInChI=1S/C21H22F3NO5/c1-20(2)29-17-13(11-26)27-16(12-7-4-3-5-8-12)18(19(17)30-20)28-15-10-6-9-14(25-15)21(22,23)24/h3-10,13,16-19,26H,11H2,1-2H3/t13-,16-,17+,18+,19+/m1/s1
InChIKeyYCKOWGPWZGATLN-UVMNYOIOSA-N
MW425.40 g/mol
LogP3.50
Rot. Bonds4

About [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

[(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (PubChem CID 171557773) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
PubChem CID171557773
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name[(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)[C@@H](c3ccccc3)O[C@H](CO)[C@@H]2O1
InChIInChI=1S/C21H22F3NO5/c1-20(2)29-17-13(11-26)27-16(12-7-4-3-5-8-12)18(19(17)30-20)28-15-10-6-9-14(25-15)21(22,23)24/h3-10,13,16-19,26H,11H2,1-2H3/t13-,16-,17+,18+,19+/m1/s1
InChIKeyYCKOWGPWZGATLN-UVMNYOIOSA-N
XLogP3.50
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134136077
2-(beta-D-Glucopyranosyloxy)-3-(3-fluoro-4-methylbenzyl)-4,6-dimethylpyridine
CID 9931218
2-(4-Ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxypyridin-2-yl)methoxy]propan-2-ol
CID 13880757
1,1,1-Trifluoro-3-[(6-phenoxypyridin-2-yl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol
CID 14516969
2-[(7,7,9,9-Tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine
CID 18681721
[6-[4-[1,1,1,3,3,3-Hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridin-2-yl]methanol
CID 59200910
4-(2,3-Dihydro-1-benzofuran-7-yl)-2-[(2,6-dimethylpyridin-4-yl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
CID 60026646
2-[3,4-Dimethyl-6-[2-(trifluoromethyl)phenyl]pyridin-2-yl]oxyethanol
CID 68247089
2-(2,3,4,6-tetra-O-acetyl-beta-D-gluco-pyranosyloxy)-3-(3-fluoro-4-methylbenzyl)-4,6-dimethyl-pyridine
CID 68540003
2-[2-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-6-(trifluoromethyl)pyridin-4-yl]propan-2-ol
CID 71257560
[2-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-6-(trifluoromethyl)pyridin-4-yl]methanol
CID 71257562
[6-[2-Propyl-4-[1,1,1-trifluoro-2-(methoxymethoxy)propan-2-yl]phenoxy]-2-pyridinyl]methanol
CID 89127514

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The IUPAC name of [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (CID 171557773) is [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)[C@@H](c3ccccc3)O[C@H](CO)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The InChIKey is YCKOWGPWZGATLN-UVMNYOIOSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-20(2)29-17-13(11-26)27-16(12-7-4-3-5-8-12)18(19(17)30-20)28-15-10-6-9-14(25-15)21(22,23)24/h3-10,13,16-19,26H,11H2,1-2H3/t13-,16-,17+,18+,19+/m1/s1.
What are the key properties of [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
[(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol has a molecular weight of 425.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,7S,7aR)-2,2-dimethyl-6-phenyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is sourced from PubChem (CID 171557773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).