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

C22H23FN2O9 — CID 54150591

IUPACmethyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-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](O[N+](=O)[O-])CO[C@@H]32)C1c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O9/c1-10-15(19(26)22(28)9-33-18-14(34-25(29)30)8-32-20(18)22)17(12-4-6-13(23)7-5-12)16(11(2)24-10)21(27)31-3/h4-7,14,16-18,20,28H,8-9H2,1-3H3/t14-,16?,17?,18-,20+,22-/m1/s1
InChIKeyOHLKNMAFIXZIDD-YQKNVVKASA-N
MW478.43 g/mol
LogP1.12
Rot. Bonds6

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

methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 54150591) has the molecular formula C22H23FN2O9 and a molecular weight of 478.43 g/mol. Its IUPAC name is methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate
PubChem CID54150591
Molecular FormulaC22H23FN2O9
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Namemethyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-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](O[N+](=O)[O-])CO[C@@H]32)C1c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O9/c1-10-15(19(26)22(28)9-33-18-14(34-25(29)30)8-32-20(18)22)17(12-4-6-13(23)7-5-12)16(11(2)24-10)21(27)31-3/h4-7,14,16-18,20,28H,8-9H2,1-3H3/t14-,16?,17?,18-,20+,22-/m1/s1
InChIKeyOHLKNMAFIXZIDD-YQKNVVKASA-N
XLogP1.12
TPSA146.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
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-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate (CID 54150591) is methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-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](O[N+](=O)[O-])CO[C@@H]32)C1c1ccc(F)cc1.
What is the InChIKey of methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is OHLKNMAFIXZIDD-YQKNVVKASA-N. The full InChI is InChI=1S/C22H23FN2O9/c1-10-15(19(26)22(28)9-33-18-14(34-25(29)30)8-32-20(18)22)17(12-4-6-13(23)7-5-12)16(11(2)24-10)21(27)31-3/h4-7,14,16-18,20,28H,8-9H2,1-3H3/t14-,16?,17?,18-,20+,22-/m1/s1.
What are the key properties of methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate?
methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 478.43 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54150591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).