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

C19H22F3NO7 — CID 171556570

IUPACdimethyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C19H22F3NO7/c1-17(2)29-11-9-18(15(24)26-3,16(25)27-4)8-10(14(11)30-17)28-13-7-5-6-12(23-13)19(20,21)22/h5-7,10-11,14H,8-9H2,1-4H3/t10-,11-,14+/m0/s1
InChIKeyBCYOITUFYUDFOT-COPLHBTASA-N
MW433.38 g/mol
LogP2.49
Rot. Bonds4

About 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

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 (PubChem CID 171556570) has the molecular formula C19H22F3NO7 and a molecular weight of 433.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,5-dicarboxylate
PubChem CID171556570
Molecular FormulaC19H22F3NO7
Molecular Weight433.38 g/mol
Exact Mass433.13
IUPAC Namedimethyl (3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C19H22F3NO7/c1-17(2)29-11-9-18(15(24)26-3,16(25)27-4)8-10(14(11)30-17)28-13-7-5-6-12(23-13)19(20,21)22/h5-7,10-11,14H,8-9H2,1-4H3/t10-,11-,14+/m0/s1
InChIKeyBCYOITUFYUDFOT-COPLHBTASA-N
XLogP2.49
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 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

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
(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
(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
(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
(3aR,4S,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carbaldehyde
CID 177775642
[(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]-phenylmethanone
CID 177775867
methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 178007630
ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 178007636
methyl (1S,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 178007668
methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 178007748
[(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]-phenylmethanone
CID 178008375

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(C(=O)OC)C[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is BCYOITUFYUDFOT-COPLHBTASA-N. The full InChI is InChI=1S/C19H22F3NO7/c1-17(2)29-11-9-18(15(24)26-3,16(25)27-4)8-10(14(11)30-17)28-13-7-5-6-12(23-13)19(20,21)22/h5-7,10-11,14H,8-9H2,1-4H3/t10-,11-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171556570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).