(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C16H20F3NO5 — CID 171558382

IUPAC(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC[C@H]1O[C@H](COc2cccc(C(F)(F)F)n2)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H20F3NO5/c1-8-13-14(25-15(2,3)24-13)12(21)9(23-8)7-22-11-6-4-5-10(20-11)16(17,18)19/h4-6,8-9,12-14,21H,7H2,1-3H3/t8-,9-,12+,13+,14-/m1/s1
InChIKeyNOVQGKJMDNQOPR-YDPIIYCHSA-N
MW363.33 g/mol
LogP2.15
Rot. Bonds3

About (3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 171558382) has the molecular formula C16H20F3NO5 and a molecular weight of 363.33 g/mol. Its IUPAC name is (3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID171558382
Molecular FormulaC16H20F3NO5
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Name(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC[C@H]1O[C@H](COc2cccc(C(F)(F)F)n2)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H20F3NO5/c1-8-13-14(25-15(2,3)24-13)12(21)9(23-8)7-22-11-6-4-5-10(20-11)16(17,18)19/h4-6,8-9,12-14,21H,7H2,1-3H3/t8-,9-,12+,13+,14-/m1/s1
InChIKeyNOVQGKJMDNQOPR-YDPIIYCHSA-N
XLogP2.15
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(trifluoromethyl)prop-2-enoxy]-6-fluoropyridine
CID 135032075
2-((6-(Trifluoromethyl)pyridin-2-yl)oxy)ethan-1-ol
CID 84596667
2-methyl-6-[2-[(2R)-oxan-2-yl]oxyethoxy]pyridine
CID 99842312
2-(beta-D-Glucopyranosyloxy)-3-(3-fluoro-4-methylbenzyl)-4,6-dimethylpyridine
CID 9931218
8-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]octan-1-ol
CID 18946528
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
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835802
2-(Oxolan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 168984163
(2R,3R,4S,5S)-2-(2-methylprop-2-enyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556566
2-[[(3aS,4R,6R,7S,7aR)-6-ethynyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
CID 171556585
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171556666

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 171558382) is (3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is C[C@H]1O[C@H](COc2cccc(C(F)(F)F)n2)[C@H](O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is NOVQGKJMDNQOPR-YDPIIYCHSA-N. The full InChI is InChI=1S/C16H20F3NO5/c1-8-13-14(25-15(2,3)24-13)12(21)9(23-8)7-22-11-6-4-5-10(20-11)16(17,18)19/h4-6,8-9,12-14,21H,7H2,1-3H3/t8-,9-,12+,13+,14-/m1/s1.
What are the key properties of (3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 363.33 g/mol, XLogP of 2.15, 3 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)-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 171558382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).