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

C22H23FN2O9 — CID 18600853

IUPACmethyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-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)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/h4-7,14,17-18,20,24,28H,8-9H2,1-3H3/t14-,17?,18+,20-,22-/m0/s1
InChIKeyFBXPQKQNANFSRX-PTRAQWJNSA-N
MW478.43 g/mol
LogP0.91
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]-4-(4-fluorophenyl)-2,6-dimethyl-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]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 18600853) has the molecular formula C22H23FN2O9 and a molecular weight of 478.43 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]-4-(4-fluorophenyl)-2,6-dimethyl-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]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID18600853
Molecular FormulaC22H23FN2O9
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Namemethyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-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)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/h4-7,14,17-18,20,24,28H,8-9H2,1-3H3/t14-,17?,18+,20-,22-/m0/s1
InChIKeyFBXPQKQNANFSRX-PTRAQWJNSA-N
XLogP0.91
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 50.91
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]-4-(4-fluorophenyl)-2,6-dimethyl-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]-4-(4-fluorophenyl)-2,6-dimethyl-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]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 18600853) is methyl 5-[(3S,3aS,6R,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(4-fluorophenyl)-2,6-dimethyl-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]-4-(4-fluorophenyl)-2,6-dimethyl-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]-4-(4-fluorophenyl)-2,6-dimethyl-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)C1c1ccc(F)cc1.
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]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FBXPQKQNANFSRX-PTRAQWJNSA-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/h4-7,14,17-18,20,24,28H,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]-4-(4-fluorophenyl)-2,6-dimethyl-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]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 478.43 g/mol, XLogP of 0.91, 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]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 18600853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).