bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid

C36H44N2O10S — CID 78387788

IUPACbis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
SMILESCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341.COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341.O=S(=O)(O)O
InChIInChI=1S/2C18H21NO3.H2O4S/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4/h2*3-6,11-13,17,20H,7-9H2,1-2H3;(H2,1,2,3,4)
InChIKeyBCXHDORHMMZBBZ-UHFFFAOYSA-N
MW696.82 g/mol
LogP2.35
Rot. Bonds2

About bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid

bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid (PubChem CID 78387788) has the molecular formula C36H44N2O10S and a molecular weight of 696.82 g/mol. Its IUPAC name is bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid.

Molecular Properties

Compound Namebis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
PubChem CID78387788
Molecular FormulaC36H44N2O10S
Molecular Weight696.82 g/mol
Exact Mass696.27
IUPAC Namebis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
SMILESCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341.COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341.O=S(=O)(O)O
InChIInChI=1S/2C18H21NO3.H2O4S/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4/h2*3-6,11-13,17,20H,7-9H2,1-2H3;(H2,1,2,3,4)
InChIKeyBCXHDORHMMZBBZ-UHFFFAOYSA-N
XLogP2.35
TPSA158.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.82
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid with MolForge

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Related Compounds

(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate
CID 23450082
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;benzoic acid
CID 67579554
(4R,4aR,12bS)-7-deuteriooxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59666562
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,6-dimethoxybenzoate
CID 10503683
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2-hydroxybenzoic acid
CID 68657332
[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
[(4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate
CID 89160402
bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate
CID 46235365
(4R,4aR,7S,7aR,12bS)-9-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 150365956
(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194

Frequently Asked Questions

What is the IUPAC name of bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid?
The IUPAC name of bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid (CID 78387788) is bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid.
What is the SMILES notation for bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid?
The canonical SMILES for bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid is COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341.COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341.O=S(=O)(O)O.
What is the InChIKey of bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid?
The InChIKey is BCXHDORHMMZBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21NO3.H2O4S/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4/h2*3-6,11-13,17,20H,7-9H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid?
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid has a molecular weight of 696.82 g/mol, XLogP of 2.35, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid is sourced from PubChem (CID 78387788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).