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

C23H26N2O10 — CID 18600813

IUPACmethyl 5-[(3R,3aS,6S,6aS)-6-hydroxy-3-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-4-(2-methoxyphenyl)-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)C1c1ccccc1OC
InChIInChI=1S/C23H26N2O10/c1-11-16(20(26)23(28)10-34-19-15(35-25(29)30)9-33-21(19)23)18(13-7-5-6-8-14(13)31-3)17(12(2)24-11)22(27)32-4/h5-8,15,18-19,21,24,28H,9-10H2,1-4H3/t15-,18?,19-,21+,23-/m1/s1
InChIKeyKKFYIEOCPNRRSM-SANZVLCRSA-N
MW490.47 g/mol
LogP0.78
Rot. Bonds7

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-(2-methoxyphenyl)-2,6-dimethyl-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]-4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 18600813) has the molecular formula C23H26N2O10 and a molecular weight of 490.47 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-(2-methoxyphenyl)-2,6-dimethyl-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]-4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID18600813
Molecular FormulaC23H26N2O10
Molecular Weight490.47 g/mol
Exact Mass490.16
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-(2-methoxyphenyl)-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)C1c1ccccc1OC
InChIInChI=1S/C23H26N2O10/c1-11-16(20(26)23(28)10-34-19-15(35-25(29)30)9-33-21(19)23)18(13-7-5-6-8-14(13)31-3)17(12(2)24-11)22(27)32-4/h5-8,15,18-19,21,24,28H,9-10H2,1-4H3/t15-,18?,19-,21+,23-/m1/s1
InChIKeyKKFYIEOCPNRRSM-SANZVLCRSA-N
XLogP0.78
TPSA155.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

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-(2-methylphenyl)-1,4-dihydropyridine-3-carboxylate
CID 18600814
methyl 5-[(3S,3aR,6R,6aS)-3-butanoyloxy-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 18600847
methyl 5-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-carbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 18600803
3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042514
dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 118657460
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
5-O-propan-2-yl 3-O-prop-2-enyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923810
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021

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-(2-methoxyphenyl)-2,6-dimethyl-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]-4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 18600813) 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-(2-methoxyphenyl)-2,6-dimethyl-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]-4-(2-methoxyphenyl)-2,6-dimethyl-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]-4-(2-methoxyphenyl)-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)C1c1ccccc1OC.
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-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is KKFYIEOCPNRRSM-SANZVLCRSA-N. The full InChI is InChI=1S/C23H26N2O10/c1-11-16(20(26)23(28)10-34-19-15(35-25(29)30)9-33-21(19)23)18(13-7-5-6-8-14(13)31-3)17(12(2)24-11)22(27)32-4/h5-8,15,18-19,21,24,28H,9-10H2,1-4H3/t15-,18?,19-,21+,23-/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-(2-methoxyphenyl)-2,6-dimethyl-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]-4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 490.47 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 18600813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).