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

C17H23F2NO5 — CID 171558336

IUPAC[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCCC(F)(F)c1cccc(O[C@H]2CO[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]32)n1
InChIInChI=1S/C17H23F2NO5/c1-4-17(18,19)12-6-5-7-13(20-12)23-11-9-22-10(8-21)14-15(11)25-16(2,3)24-14/h5-7,10-11,14-15,21H,4,8-9H2,1-3H3/t10-,11+,14+,15-/m1/s1
InChIKeyGZKKQBDMXAFSOG-FDRIWYBQSA-N
MW359.37 g/mol
LogP2.24
Rot. Bonds5

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

[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (PubChem CID 171558336) has the molecular formula C17H23F2NO5 and a molecular weight of 359.37 g/mol. Its IUPAC name is [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
PubChem CID171558336
Molecular FormulaC17H23F2NO5
Molecular Weight359.37 g/mol
Exact Mass359.15
IUPAC Name[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCCC(F)(F)c1cccc(O[C@H]2CO[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]32)n1
InChIInChI=1S/C17H23F2NO5/c1-4-17(18,19)12-6-5-7-13(20-12)23-11-9-22-10(8-21)14-15(11)25-16(2,3)24-14/h5-7,10-11,14-15,21H,4,8-9H2,1-3H3/t10-,11+,14+,15-/m1/s1
InChIKeyGZKKQBDMXAFSOG-FDRIWYBQSA-N
XLogP2.24
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-(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-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-6-(trifluoromethyl)pyridin-4-yl]methanol
CID 71257562
(1R,4S,5R,6R,9S,12R)-7-(2-hydroxypropan-2-yloxymethyl)-3,6,9,11,11-pentamethyl-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,15-diol
CID 145689274
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835802
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835813
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
(2S,3R,4S,5R,6R)-2-(difluoromethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556684

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The IUPAC name of [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (CID 171558336) is [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.
What is the SMILES notation for [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The canonical SMILES for [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is CCC(F)(F)c1cccc(O[C@H]2CO[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]32)n1.
What is the InChIKey of [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The InChIKey is GZKKQBDMXAFSOG-FDRIWYBQSA-N. The full InChI is InChI=1S/C17H23F2NO5/c1-4-17(18,19)12-6-5-7-13(20-12)23-11-9-22-10(8-21)14-15(11)25-16(2,3)24-14/h5-7,10-11,14-15,21H,4,8-9H2,1-3H3/t10-,11+,14+,15-/m1/s1.
What are the key properties of [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol has a molecular weight of 359.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoropropyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is sourced from PubChem (CID 171558336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).