methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate

C25H25ClF3NO8 — CID 54341678

IUPACmethyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)[C@@]2(O)CO[C@@H]3[C@@H](OC(C)=O)CO[C@@H]32)C1c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C25H25ClF3NO8/c1-10-16(21(32)24(34)9-37-20-15(38-12(3)31)8-36-22(20)24)18(17(11(2)30-10)23(33)35-4)13-6-5-7-14(19(13)26)25(27,28)29/h5-7,15,17-18,20,22,34H,8-9H2,1-4H3/t15-,17?,18?,20+,22-,24-/m0/s1
InChIKeyTZJXPLOSQZGWBV-CBPOBDJJSA-N
MW559.92 g/mol
LogP3.01
Rot. Bonds5

About methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate

methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 54341678) has the molecular formula C25H25ClF3NO8 and a molecular weight of 559.92 g/mol. Its IUPAC name is methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate
PubChem CID54341678
Molecular FormulaC25H25ClF3NO8
Molecular Weight559.92 g/mol
Exact Mass559.12
IUPAC Namemethyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)[C@@]2(O)CO[C@@H]3[C@@H](OC(C)=O)CO[C@@H]32)C1c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C25H25ClF3NO8/c1-10-16(21(32)24(34)9-37-20-15(38-12(3)31)8-36-22(20)24)18(17(11(2)30-10)23(33)35-4)13-6-5-7-14(19(13)26)25(27,28)29/h5-7,15,17-18,20,22,34H,8-9H2,1-4H3/t15-,17?,18?,20+,22-,24-/m0/s1
InChIKeyTZJXPLOSQZGWBV-CBPOBDJJSA-N
XLogP3.01
TPSA120.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.92
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate (CID 54341678) is methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)[C@@]2(O)CO[C@@H]3[C@@H](OC(C)=O)CO[C@@H]32)C1c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is TZJXPLOSQZGWBV-CBPOBDJJSA-N. The full InChI is InChI=1S/C25H25ClF3NO8/c1-10-16(21(32)24(34)9-37-20-15(38-12(3)31)8-36-22(20)24)18(17(11(2)30-10)23(33)35-4)13-6-5-7-14(19(13)26)25(27,28)29/h5-7,15,17-18,20,22,34H,8-9H2,1-4H3/t15-,17?,18?,20+,22-,24-/m0/s1.
What are the key properties of methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?
methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 559.92 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S,3aR,6R,6aS)-3-acetyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54341678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).