(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate

C17H19NO6S — CID 23450082

IUPAC(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate
SMILESCN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5
InChIInChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2-5,10-12,16,19H,6-8H2,1H3,(H,20,21,22)
InChIKeyUEMQCYWLMNLODZ-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.67
Rot. Bonds2

About (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate

(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate (PubChem CID 23450082) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate.

Molecular Properties

Compound Name(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate
PubChem CID23450082
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate
SMILESCN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5
InChIInChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2-5,10-12,16,19H,6-8H2,1H3,(H,20,21,22)
InChIKeyUEMQCYWLMNLODZ-UHFFFAOYSA-N
XLogP0.67
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate with MolForge

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Launch Full Analysis

Related Compounds

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
[(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
(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
[(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
(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
(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
[(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]oxy-fluorophosphinic acid
CID 54131306
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 25115417

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate?
The IUPAC name of (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) is (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate.
What is the SMILES notation for (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate?
The canonical SMILES for (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate is CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5.
What is the InChIKey of (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate?
The InChIKey is UEMQCYWLMNLODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2-5,10-12,16,19H,6-8H2,1H3,(H,20,21,22).
What are the key properties of (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate?
(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate has a molecular weight of 365.41 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate is sourced from PubChem (CID 23450082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).