(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid

C16H18F3NO5 — CID 171557938

IUPAC(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CC(C(=O)O)C[C@@H]2O1
InChIInChI=1S/C16H18F3NO5/c1-15(2)24-10-7-8(14(21)22)6-9(13(10)25-15)23-12-5-3-4-11(20-12)16(17,18)19/h3-5,8-10,13H,6-7H2,1-2H3,(H,21,22)/t8?,9-,10-,13+/m0/s1
InChIKeyLGMDFASSQZTXBS-QHCIETMLSA-N
MW361.32 g/mol
LogP2.86
Rot. Bonds3

About (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid

(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 171557938) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid
PubChem CID171557938
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Name(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CC(C(=O)O)C[C@@H]2O1
InChIInChI=1S/C16H18F3NO5/c1-15(2)24-10-7-8(14(21)22)6-9(13(10)25-15)23-12-5-3-4-11(20-12)16(17,18)19/h3-5,8-10,13H,6-7H2,1-2H3,(H,21,22)/t8?,9-,10-,13+/m0/s1
InChIKeyLGMDFASSQZTXBS-QHCIETMLSA-N
XLogP2.86
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid with MolForge

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Related Compounds

(3S)-3-[4-[[3-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methyl-3-pyridinyl]-4-fluorophenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 140231514
dimethyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,5-dicarboxylate
CID 171556570
[(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
1-[(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]ethanone
CID 171556887
methyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 171556954
3-[(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]propan-1-ol
CID 171557539
(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-carboxylic acid
CID 171557670
(2S,3R,4S,5R,6R)-4-formyl-5-hydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
CID 171557731
[(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
[(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
(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
[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171558433

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid (CID 171557938) is (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CC(C(=O)O)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is LGMDFASSQZTXBS-QHCIETMLSA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-15(2)24-10-7-8(14(21)22)6-9(13(10)25-15)23-12-5-3-4-11(20-12)16(17,18)19/h3-5,8-10,13H,6-7H2,1-2H3,(H,21,22)/t8?,9-,10-,13+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid?
(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 361.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 171557938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).