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

C22H24N2O9 — CID 18600829

IUPACmethyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-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)C1c1ccccc1
InChIInChI=1S/C22H24N2O9/c1-11-15(17(13-7-5-4-6-8-13)16(12(2)23-11)21(26)30-3)19(25)22(27)10-32-18-14(33-24(28)29)9-31-20(18)22/h4-8,14,17-18,20,23,27H,9-10H2,1-3H3/t14-,17?,18-,20+,22-/m1/s1
InChIKeyAKBCEXWVYFTNBU-AYEZBUNNSA-N
MW460.44 g/mol
LogP0.77
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]-2,6-dimethyl-4-phenyl-1,4-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]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 18600829) has the molecular formula C22H24N2O9 and a molecular weight of 460.44 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]-2,6-dimethyl-4-phenyl-1,4-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]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID18600829
Molecular FormulaC22H24N2O9
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Namemethyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-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)C1c1ccccc1
InChIInChI=1S/C22H24N2O9/c1-11-15(17(13-7-5-4-6-8-13)16(12(2)23-11)21(26)30-3)19(25)22(27)10-32-18-14(33-24(28)29)9-31-20(18)22/h4-8,14,17-18,20,23,27H,9-10H2,1-3H3/t14-,17?,18-,20+,22-/m1/s1
InChIKeyAKBCEXWVYFTNBU-AYEZBUNNSA-N
XLogP0.77
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 50.77
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-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-phenyl-1,4-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]-2,6-dimethyl-4-phenyl-1,4-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]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (CID 18600829) is methyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-phenyl-1,4-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]-2,6-dimethyl-4-phenyl-1,4-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]-2,6-dimethyl-4-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)C1c1ccccc1.
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]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is AKBCEXWVYFTNBU-AYEZBUNNSA-N. The full InChI is InChI=1S/C22H24N2O9/c1-11-15(17(13-7-5-4-6-8-13)16(12(2)23-11)21(26)30-3)19(25)22(27)10-32-18-14(33-24(28)29)9-31-20(18)22/h4-8,14,17-18,20,23,27H,9-10H2,1-3H3/t14-,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]-2,6-dimethyl-4-phenyl-1,4-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]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 460.44 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 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]-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 18600829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).