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

C26H30N2O10 — CID 18600847

IUPACmethyl 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
SMILESCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@]2(O)C(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H30N2O10/c1-5-7-18(29)38-17-11-36-24-22(17)37-12-26(24,32)23(30)19-13(2)27-14(3)20(25(31)35-4)21(19)15-8-6-9-16(10-15)28(33)34/h6,8-10,17,21-22,24,27,32H,5,7,11-12H2,1-4H3/t17-,21?,22+,24-,26-/m0/s1
InChIKeyCWRCTPBCPXOXFV-GIIZALFTSA-N
MW530.53 g/mol
LogP1.81
Rot. Bonds8

About 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

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 (PubChem CID 18600847) has the molecular formula C26H30N2O10 and a molecular weight of 530.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID18600847
Molecular FormulaC26H30N2O10
Molecular Weight530.53 g/mol
Exact Mass530.19
IUPAC Namemethyl 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
SMILESCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@]2(O)C(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H30N2O10/c1-5-7-18(29)38-17-11-36-24-22(17)37-12-26(24,32)23(30)19-13(2)27-14(3)20(25(31)35-4)21(19)15-8-6-9-16(10-15)28(33)34/h6,8-10,17,21-22,24,27,32H,5,7,11-12H2,1-4H3/t17-,21?,22+,24-,26-/m0/s1
InChIKeyCWRCTPBCPXOXFV-GIIZALFTSA-N
XLogP1.81
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 51.81
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-[(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 with MolForge

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Related Compounds

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
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
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70075147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@]2(O)C(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is CWRCTPBCPXOXFV-GIIZALFTSA-N. The full InChI is InChI=1S/C26H30N2O10/c1-5-7-18(29)38-17-11-36-24-22(17)37-12-26(24,32)23(30)19-13(2)27-14(3)20(25(31)35-4)21(19)15-8-6-9-16(10-15)28(33)34/h6,8-10,17,21-22,24,27,32H,5,7,11-12H2,1-4H3/t17-,21?,22+,24-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 530.53 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18600847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).