butyl 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

C25H29N3O11 — CID 18600808

IUPACbutyl 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
SMILESCCCCOC(=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/C25H29N3O11/c1-4-5-9-36-24(30)19-14(3)26-13(2)18(20(19)15-7-6-8-16(10-15)27(32)33)22(29)25(31)12-38-21-17(39-28(34)35)11-37-23(21)25/h6-8,10,17,20-21,23,26,31H,4-5,9,11-12H2,1-3H3/t17-,20?,21-,23+,25-/m1/s1
InChIKeyMJLYDLLEJODEHU-RRRCCOKISA-N
MW547.52 g/mol
LogP1.85
Rot. Bonds10

About butyl 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

butyl 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 18600808) has the molecular formula C25H29N3O11 and a molecular weight of 547.52 g/mol. Its IUPAC name is butyl 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 Namebutyl 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 CID18600808
Molecular FormulaC25H29N3O11
Molecular Weight547.52 g/mol
Exact Mass547.18
IUPAC Namebutyl 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
SMILESCCCCOC(=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/C25H29N3O11/c1-4-5-9-36-24(30)19-14(3)26-13(2)18(20(19)15-7-6-8-16(10-15)27(32)33)22(29)25(31)12-38-21-17(39-28(34)35)11-37-23(21)25/h6-8,10,17,20-21,23,26,31H,4-5,9,11-12H2,1-3H3/t17-,20?,21-,23+,25-/m1/s1
InChIKeyMJLYDLLEJODEHU-RRRCCOKISA-N
XLogP1.85
TPSA189.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 butyl 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 butyl 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 18600808) is butyl 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 butyl 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 butyl 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 CCCCOC(=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 butyl 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 MJLYDLLEJODEHU-RRRCCOKISA-N. The full InChI is InChI=1S/C25H29N3O11/c1-4-5-9-36-24(30)19-14(3)26-13(2)18(20(19)15-7-6-8-16(10-15)27(32)33)22(29)25(31)12-38-21-17(39-28(34)35)11-37-23(21)25/h6-8,10,17,20-21,23,26,31H,4-5,9,11-12H2,1-3H3/t17-,20?,21-,23+,25-/m1/s1.
What are the key properties of butyl 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?
butyl 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 547.52 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 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 18600808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).