(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C18H20N2O5 — CID 72697952

IUPAC(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCOc1cc([N+](=O)[O-])c2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C18H20N2O5/c1-19-6-5-18-10-3-4-13(21)17(18)25-16-14(24-2)8-11(20(22)23)9(15(16)18)7-12(10)19/h3-4,8,10,12-13,17,21H,5-7H2,1-2H3/t10-,12+,13-,17-,18-/m0/s1
InChIKeyVYKNQMKKSFIBHL-PPCNUZDGSA-N
MW344.37 g/mol
LogP1.41
Rot. Bonds2

About (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 72697952) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID72697952
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCOc1cc([N+](=O)[O-])c2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C18H20N2O5/c1-19-6-5-18-10-3-4-13(21)17(18)25-16-14(24-2)8-11(20(22)23)9(15(16)18)7-12(10)19/h3-4,8,10,12-13,17,21H,5-7H2,1-2H3/t10-,12+,13-,17-,18-/m0/s1
InChIKeyVYKNQMKKSFIBHL-PPCNUZDGSA-N
XLogP1.41
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 72697952) is (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is COc1cc([N+](=O)[O-])c2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is VYKNQMKKSFIBHL-PPCNUZDGSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-19-6-5-18-10-3-4-13(21)17(18)25-16-14(24-2)8-11(20(22)23)9(15(16)18)7-12(10)19/h3-4,8,10,12-13,17,21H,5-7H2,1-2H3/t10-,12+,13-,17-,18-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 344.37 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 72697952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).