2-[(3aS,4R,6S,7R,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]propan-2-ol

C18H24F3NO5 — CID 171558826

IUPAC2-[(3aS,4R,6S,7R,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]propan-2-ol
SMILESC[C@H]1O[C@H](C(C)(C)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24F3NO5/c1-9-12-13(27-17(4,5)26-12)14(15(24-9)16(2,3)23)25-11-8-6-7-10(22-11)18(19,20)21/h6-9,12-15,23H,1-5H3/t9-,12+,13+,14-,15+/m1/s1
InChIKeyMIPHQSUWDCEZRW-CGYQILHKSA-N
MW391.39 g/mol
LogP2.93
Rot. Bonds3

About 2-[(3aS,4R,6S,7R,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]propan-2-ol

2-[(3aS,4R,6S,7R,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]propan-2-ol (PubChem CID 171558826) has the molecular formula C18H24F3NO5 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[(3aS,4R,6S,7R,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]propan-2-ol.

Molecular Properties

Compound Name2-[(3aS,4R,6S,7R,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]propan-2-ol
PubChem CID171558826
Molecular FormulaC18H24F3NO5
Molecular Weight391.39 g/mol
Exact Mass391.16
IUPAC Name2-[(3aS,4R,6S,7R,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]propan-2-ol
SMILESC[C@H]1O[C@H](C(C)(C)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24F3NO5/c1-9-12-13(27-17(4,5)26-12)14(15(24-9)16(2,3)23)25-11-8-6-7-10(22-11)18(19,20)21/h6-9,12-15,23H,1-5H3/t9-,12+,13+,14-,15+/m1/s1
InChIKeyMIPHQSUWDCEZRW-CGYQILHKSA-N
XLogP2.93
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aS,4R,6S,7R,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]propan-2-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-[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
(4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol
CID 118618012
(3S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol
CID 121336409
(4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol
CID 122544871
3-(6-Tert-butylpyridin-2-yl)oxy-1,1,1-trifluoro-2-methylpropan-2-ol
CID 124085234
1,1,1,3,3,3-Hexafluoro-2-[(6-propan-2-ylpyridin-2-yl)oxymethyl]propan-2-ol
CID 126553230
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,6S,7R,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]propan-2-ol?
The IUPAC name of 2-[(3aS,4R,6S,7R,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]propan-2-ol (CID 171558826) is 2-[(3aS,4R,6S,7R,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]propan-2-ol.
What is the SMILES notation for 2-[(3aS,4R,6S,7R,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]propan-2-ol?
The canonical SMILES for 2-[(3aS,4R,6S,7R,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]propan-2-ol is C[C@H]1O[C@H](C(C)(C)O)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 2-[(3aS,4R,6S,7R,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]propan-2-ol?
The InChIKey is MIPHQSUWDCEZRW-CGYQILHKSA-N. The full InChI is InChI=1S/C18H24F3NO5/c1-9-12-13(27-17(4,5)26-12)14(15(24-9)16(2,3)23)25-11-8-6-7-10(22-11)18(19,20)21/h6-9,12-15,23H,1-5H3/t9-,12+,13+,14-,15+/m1/s1.
What are the key properties of 2-[(3aS,4R,6S,7R,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]propan-2-ol?
2-[(3aS,4R,6S,7R,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]propan-2-ol has a molecular weight of 391.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,6S,7R,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]propan-2-ol is sourced from PubChem (CID 171558826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).