[(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

C17H19FNO5P — CID 54131306

IUPAC[(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
SMILESCN1CC[C@]23c4c5ccc(OP(=O)(O)F)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H19FNO5P/c1-19-7-6-17-10-3-4-12(20)16(17)23-15-13(24-25(18,21)22)5-2-9(14(15)17)8-11(10)19/h2-5,10-12,16,20H,6-8H2,1H3,(H,21,22)/t10-,11+,12-,16-,17-/m0/s1
InChIKeyNUOMPRAYOGJVAU-KOFBORESSA-N
MW367.31 g/mol
LogP1.94
Rot. Bonds2

About [(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

[(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 (PubChem CID 54131306) has the molecular formula C17H19FNO5P and a molecular weight of 367.31 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54131306
Molecular FormulaC17H19FNO5P
Molecular Weight367.31 g/mol
Exact Mass367.10
IUPAC Name[(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
SMILESCN1CC[C@]23c4c5ccc(OP(=O)(O)F)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H19FNO5P/c1-19-7-6-17-10-3-4-12(20)16(17)23-15-13(24-25(18,21)22)5-2-9(14(15)17)8-11(10)19/h2-5,10-12,16,20H,6-8H2,1H3,(H,21,22)/t10-,11+,12-,16-,17-/m0/s1
InChIKeyNUOMPRAYOGJVAU-KOFBORESSA-N
XLogP1.94
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 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
[(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] 2,2,2-trifluoroacetate
CID 162536701
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
(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
[(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
(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1CC[C@]23c4c5ccc(OP(=O)(O)F)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.
What is the InChIKey of [(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?
The InChIKey is NUOMPRAYOGJVAU-KOFBORESSA-N. The full InChI is InChI=1S/C17H19FNO5P/c1-19-7-6-17-10-3-4-12(20)16(17)23-15-13(24-25(18,21)22)5-2-9(14(15)17)8-11(10)19/h2-5,10-12,16,20H,6-8H2,1H3,(H,21,22)/t10-,11+,12-,16-,17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 367.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54131306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).