9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C18H21NO3 — CID 626987

IUPAC9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCOc1ccc2c3c1OC1CC=CC4(O)C(C2)N(C)CCC314
InChIInChI=1S/C18H21NO3/c1-19-9-8-17-14-4-3-7-18(17,20)13(19)10-11-5-6-12(21-2)16(22-14)15(11)17/h3,5-7,13-14,20H,4,8-10H2,1-2H3
InChIKeyLMJGSHVXSLTUHK-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.65
Rot. Bonds1

About 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 626987) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

Compound Name9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
PubChem CID626987
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCOc1ccc2c3c1OC1CC=CC4(O)C(C2)N(C)CCC314
InChIInChI=1S/C18H21NO3/c1-19-9-8-17-14-4-3-7-18(17,20)13(19)10-11-5-6-12(21-2)16(22-14)15(11)17/h3,5-7,13-14,20H,4,8-10H2,1-2H3
InChIKeyLMJGSHVXSLTUHK-UHFFFAOYSA-N
XLogP1.65
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aS,7aS,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 22295938
(4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 163658025
bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid
CID 90025535
bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate
CID 86270963
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;hydrochloride
CID 91758321
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,7aR)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162137280
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 90352740
(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 11111857

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The IUPAC name of 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 626987) is 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.
What is the SMILES notation for 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The canonical SMILES for 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is COc1ccc2c3c1OC1CC=CC4(O)C(C2)N(C)CCC314.
What is the InChIKey of 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The InChIKey is LMJGSHVXSLTUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19-9-8-17-14-4-3-7-18(17,20)13(19)10-11-5-6-12(21-2)16(22-14)15(11)17/h3,5-7,13-14,20H,4,8-10H2,1-2H3.
What are the key properties of 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 299.37 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 626987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).