methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate

C18H19NO7 — CID 132938544

IUPACmethyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(OC)(OC)C=C(C)C(=O)[C@@]12c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO7/c1-10-9-17(25-3,26-4)14-13(16(21)24-2)18(14,15(10)20)11-5-7-12(8-6-11)19(22)23/h5-9,13-14H,1-4H3/t13-,14-,18-/m0/s1
InChIKeyZAUGMJRARTZDCG-DEYYWGMASA-N
MW361.35 g/mol
LogP1.77
Rot. Bonds5

About methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate

methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate (PubChem CID 132938544) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate
PubChem CID132938544
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Namemethyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(OC)(OC)C=C(C)C(=O)[C@@]12c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO7/c1-10-9-17(25-3,26-4)14-13(16(21)24-2)18(14,15(10)20)11-5-7-12(8-6-11)19(22)23/h5-9,13-14H,1-4H3/t13-,14-,18-/m0/s1
InChIKeyZAUGMJRARTZDCG-DEYYWGMASA-N
XLogP1.77
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate?
The IUPAC name of methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate (CID 132938544) is methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate.
What is the SMILES notation for methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate?
The canonical SMILES for methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate is COC(=O)[C@@H]1[C@H]2C(OC)(OC)C=C(C)C(=O)[C@@]12c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate?
The InChIKey is ZAUGMJRARTZDCG-DEYYWGMASA-N. The full InChI is InChI=1S/C18H19NO7/c1-10-9-17(25-3,26-4)14-13(16(21)24-2)18(14,15(10)20)11-5-7-12(8-6-11)19(22)23/h5-9,13-14H,1-4H3/t13-,14-,18-/m0/s1.
What are the key properties of methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate?
methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate is sourced from PubChem (CID 132938544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).