(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

C19H24NO3+ — CID 50917445

IUPAC(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCOc1ccc2c3c1OC1C(=O)CC[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@]314
InChIInChI=1S/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4,7,12-13,18H,5-6,8-10H2,1-3H3/q+1/t12-,13-,18?,19+/m1/s1
InChIKeyNIKRKQGOFAMULR-HMTQMRNMSA-N
MW314.40 g/mol
LogP2.08
Rot. Bonds1

About (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 50917445) has the molecular formula C19H24NO3+ and a molecular weight of 314.40 g/mol. Its IUPAC name is (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

Compound Name(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
PubChem CID50917445
Molecular FormulaC19H24NO3+
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCOc1ccc2c3c1OC1C(=O)CC[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@]314
InChIInChI=1S/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4,7,12-13,18H,5-6,8-10H2,1-3H3/q+1/t12-,13-,18?,19+/m1/s1
InChIKeyNIKRKQGOFAMULR-HMTQMRNMSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one with MolForge

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Launch Full Analysis

Related Compounds

(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
(4R,4aR,7R,7aR,12bS)-9-methoxy-3,3-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol iodide
CID 76965957
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939
(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 117065159
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
CID 162032113
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122691109
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 117065091

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The IUPAC name of (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 50917445) is (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.
What is the SMILES notation for (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The canonical SMILES for (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is COc1ccc2c3c1OC1C(=O)CC[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@]314.
What is the InChIKey of (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The InChIKey is NIKRKQGOFAMULR-HMTQMRNMSA-N. The full InChI is InChI=1S/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4,7,12-13,18H,5-6,8-10H2,1-3H3/q+1/t12-,13-,18?,19+/m1/s1.
What are the key properties of (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one has a molecular weight of 314.40 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is sourced from PubChem (CID 50917445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).