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

C20H28F3NO5 — CID 171558651

IUPAC(3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[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@]21C(C)(C)C
InChIInChI=1S/C20H28F3NO5/c1-11-19(17(2,3)4)16(28-18(5,6)29-19)15(25)12(27-11)10-26-14-9-7-8-13(24-14)20(21,22)23/h7-9,11-12,15-16,25H,10H2,1-6H3/t11-,12-,15+,16-,19+/m1/s1
InChIKeyBRKAFONGCQSOHK-AXSKIPDXSA-N
MW419.44 g/mol
LogP3.56
Rot. Bonds3

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

(3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 171558651) has the molecular formula C20H28F3NO5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID171558651
Molecular FormulaC20H28F3NO5
Molecular Weight419.44 g/mol
Exact Mass419.19
IUPAC Name(3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[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@]21C(C)(C)C
InChIInChI=1S/C20H28F3NO5/c1-11-19(17(2,3)4)16(28-18(5,6)29-19)15(25)12(27-11)10-26-14-9-7-8-13(24-14)20(21,22)23/h7-9,11-12,15-16,25H,10H2,1-6H3/t11-,12-,15+,16-,19+/m1/s1
InChIKeyBRKAFONGCQSOHK-AXSKIPDXSA-N
XLogP3.56
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-(beta-D-Glucopyranosyloxy)-3-(3-fluoro-4-methylbenzyl)-4,6-dimethylpyridine
CID 9931218
2-[(7,7,9,9-Tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine
CID 18681721
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-[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
(1S,4S,5R,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-[6-(trifluoromethyl)pyridin-2-yl]oxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
CID 118177747
3-(6-Tert-butylpyridin-2-yl)oxy-1,1,1-trifluoro-2-methylpropan-2-ol
CID 124085234
2-[(6-Tert-butylpyridin-2-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 126590538
1,1,1,3,3,3-Hexafluoro-2-[[6-[1-[2-(2-methoxyethoxy)-6-propan-2-ylpyridin-4-yl]-2-methylpropan-2-yl]pyridin-2-yl]oxymethyl]propan-2-ol
CID 131976899
CID 139533902
CID 139533902
(3S)-3-[4-[[3-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methyl-3-pyridinyl]-4-fluorophenyl]methoxy]phenyl]-3-ethoxypropan-1-ol
CID 140231303
(3S)-3-[4-[[3-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,4-dimethyl-3-pyridinyl]-4-fluorophenyl]methoxy]phenyl]-3-ethoxypropan-1-ol
CID 140231379

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 171558651) is (3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[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@]21C(C)(C)C.
What is the InChIKey of (3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is BRKAFONGCQSOHK-AXSKIPDXSA-N. The full InChI is InChI=1S/C20H28F3NO5/c1-11-19(17(2,3)4)16(28-18(5,6)29-19)15(25)12(27-11)10-26-14-9-7-8-13(24-14)20(21,22)23/h7-9,11-12,15-16,25H,10H2,1-6H3/t11-,12-,15+,16-,19+/m1/s1.
What are the key properties of (3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,4R,6R,7S,7aR)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 419.44 g/mol, XLogP of 3.56, 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)-3a-tert-butyl-2,2,4-trimethyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 171558651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).