methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C23H23F3N2O9 — CID 18600850

IUPACmethyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)[C@@]2(O)CO[C@@H]3[C@@H](O[N+](=O)[O-])CO[C@@H]32)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O9/c1-10-15(19(29)22(31)9-36-18-14(37-28(32)33)8-35-20(18)22)17(16(11(2)27-10)21(30)34-3)12-5-4-6-13(7-12)23(24,25)26/h4-7,14,17-18,20,27,31H,8-9H2,1-3H3/t14-,17?,18+,20-,22-/m0/s1
InChIKeyYNJQVYWIFOVJEF-PTRAQWJNSA-N
MW528.44 g/mol
LogP1.79
Rot. Bonds6

About methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 18600850) has the molecular formula C23H23F3N2O9 and a molecular weight of 528.44 g/mol. Its IUPAC name is methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID18600850
Molecular FormulaC23H23F3N2O9
Molecular Weight528.44 g/mol
Exact Mass528.14
IUPAC Namemethyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)[C@@]2(O)CO[C@@H]3[C@@H](O[N+](=O)[O-])CO[C@@H]32)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O9/c1-10-15(19(29)22(31)9-36-18-14(37-28(32)33)8-35-20(18)22)17(16(11(2)27-10)21(30)34-3)12-5-4-6-13(7-12)23(24,25)26/h4-7,14,17-18,20,27,31H,8-9H2,1-3H3/t14-,17?,18+,20-,22-/m0/s1
InChIKeyYNJQVYWIFOVJEF-PTRAQWJNSA-N
XLogP1.79
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 18600850) is methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)[C@@]2(O)CO[C@@H]3[C@@H](O[N+](=O)[O-])CO[C@@H]32)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YNJQVYWIFOVJEF-PTRAQWJNSA-N. The full InChI is InChI=1S/C23H23F3N2O9/c1-10-15(19(29)22(31)9-36-18-14(37-28(32)33)8-35-20(18)22)17(16(11(2)27-10)21(30)34-3)12-5-4-6-13(7-12)23(24,25)26/h4-7,14,17-18,20,27,31H,8-9H2,1-3H3/t14-,17?,18+,20-,22-/m0/s1.
What are the key properties of methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 528.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 18600850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).