2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C24H27N3O12 — CID 18600805

IUPAC2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=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([N+](=O)[O-])c1
InChIInChI=1S/C24H27N3O12/c1-12-17(21(28)24(30)11-38-20-16(39-27(33)34)10-37-22(20)24)19(14-5-4-6-15(9-14)26(31)32)18(13(2)25-12)23(29)36-8-7-35-3/h4-6,9,16,19-20,22,25,30H,7-8,10-11H2,1-3H3/t16-,19?,20-,22+,24-/m1/s1
InChIKeyGSOWHOAKTNPVGW-FLXBOIKASA-N
MW549.49 g/mol
LogP0.69
Rot. Bonds10

About 2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 18600805) has the molecular formula C24H27N3O12 and a molecular weight of 549.49 g/mol. Its IUPAC name is 2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID18600805
Molecular FormulaC24H27N3O12
Molecular Weight549.49 g/mol
Exact Mass549.16
IUPAC Name2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=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([N+](=O)[O-])c1
InChIInChI=1S/C24H27N3O12/c1-12-17(21(28)24(30)11-38-20-16(39-27(33)34)10-37-22(20)24)19(14-5-4-6-15(9-14)26(31)32)18(13(2)25-12)23(29)36-8-7-35-3/h4-6,9,16,19-20,22,25,30H,7-8,10-11H2,1-3H3/t16-,19?,20-,22+,24-/m1/s1
InChIKeyGSOWHOAKTNPVGW-FLXBOIKASA-N
XLogP0.69
TPSA198.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 18600805) is 2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is COCCOC(=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([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is GSOWHOAKTNPVGW-FLXBOIKASA-N. The full InChI is InChI=1S/C24H27N3O12/c1-12-17(21(28)24(30)11-38-20-16(39-27(33)34)10-37-22(20)24)19(14-5-4-6-15(9-14)26(31)32)18(13(2)25-12)23(29)36-8-7-35-3/h4-6,9,16,19-20,22,25,30H,7-8,10-11H2,1-3H3/t16-,19?,20-,22+,24-/m1/s1.
What are the key properties of 2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 549.49 g/mol, XLogP of 0.69, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 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-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 18600805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).