methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate

C17H19NO6 — CID 102173192

IUPACmethyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]([N+](=O)[O-])[C@@H]2CC(=O)O[C@]2(C)[C@@H]1c1ccccc1
InChIInChI=1S/C17H19NO6/c1-17-12(9-14(19)24-17)13(18(21)22)8-11(16(20)23-2)15(17)10-6-4-3-5-7-10/h3-7,11-13,15H,8-9H2,1-2H3/t11-,12-,13+,15+,17-/m0/s1
InChIKeyRKKMYQOLCGTXSB-SCYMPEOESA-N
MW333.34 g/mol
LogP1.93
Rot. Bonds3

About methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate

methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate (PubChem CID 102173192) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate
PubChem CID102173192
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namemethyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]([N+](=O)[O-])[C@@H]2CC(=O)O[C@]2(C)[C@@H]1c1ccccc1
InChIInChI=1S/C17H19NO6/c1-17-12(9-14(19)24-17)13(18(21)22)8-11(16(20)23-2)15(17)10-6-4-3-5-7-10/h3-7,11-13,15H,8-9H2,1-2H3/t11-,12-,13+,15+,17-/m0/s1
InChIKeyRKKMYQOLCGTXSB-SCYMPEOESA-N
XLogP1.93
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate?
The IUPAC name of methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate (CID 102173192) is methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate is COC(=O)[C@H]1C[C@@H]([N+](=O)[O-])[C@@H]2CC(=O)O[C@]2(C)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate?
The InChIKey is RKKMYQOLCGTXSB-SCYMPEOESA-N. The full InChI is InChI=1S/C17H19NO6/c1-17-12(9-14(19)24-17)13(18(21)22)8-11(16(20)23-2)15(17)10-6-4-3-5-7-10/h3-7,11-13,15H,8-9H2,1-2H3/t11-,12-,13+,15+,17-/m0/s1.
What are the key properties of methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate?
methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate is sourced from PubChem (CID 102173192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).