5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H24N2O9 — CID 3086412

IUPAC5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O9/c1-10-16(21(26)30-3)18(12-6-4-5-7-13(12)24(28)29)17(11(2)23-10)22(27)33-15-9-32-19-14(25)8-31-20(15)19/h4-7,14-15,18-20,23,25H,8-9H2,1-3H3/t14-,15+,18?,19+,20+/m0/s1
InChIKeyODVDIRMTZXLSKT-GLKBHTRHSA-N
MW460.44 g/mol
LogP1.07
Rot. Bonds5

About 5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3086412) has the molecular formula C22H24N2O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is 5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3086412
Molecular FormulaC22H24N2O9
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O9/c1-10-16(21(26)30-3)18(12-6-4-5-7-13(12)24(28)29)17(11(2)23-10)22(27)33-15-9-32-19-14(25)8-31-20(15)19/h4-7,14-15,18-20,23,25H,8-9H2,1-3H3/t14-,15+,18?,19+,20+/m0/s1
InChIKeyODVDIRMTZXLSKT-GLKBHTRHSA-N
XLogP1.07
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 51.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 3086412) is 5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ODVDIRMTZXLSKT-GLKBHTRHSA-N. The full InChI is InChI=1S/C22H24N2O9/c1-10-16(21(26)30-3)18(12-6-4-5-7-13(12)24(28)29)17(11(2)23-10)22(27)33-15-9-32-19-14(25)8-31-20(15)19/h4-7,14-15,18-20,23,25H,8-9H2,1-3H3/t14-,15+,18?,19+,20+/m0/s1.
What are the key properties of 5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 460.44 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3086412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).