[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate

C20H24NO7P — CID 10387449

IUPAC[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate
SMILESC=CCN1CC[C@]23c4c5ccc(OP(=O)(O)OC)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5
InChIInChI=1S/C20H24NO7P/c1-3-9-21-10-8-19-16-12-4-5-14(28-29(24,25)26-2)17(16)27-18(19)13(22)6-7-20(19,23)15(21)11-12/h3-5,15,18,23H,1,6-11H2,2H3,(H,24,25)/t15?,18-,19-,20+/m0/s1
InChIKeyVNHQDIBXQFUHTM-VCPZZJCDSA-N
MW421.39 g/mol
LogP1.72
Rot. Bonds5

About [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate

[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate (PubChem CID 10387449) has the molecular formula C20H24NO7P and a molecular weight of 421.39 g/mol. Its IUPAC name is [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate
PubChem CID10387449
Molecular FormulaC20H24NO7P
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate
SMILESC=CCN1CC[C@]23c4c5ccc(OP(=O)(O)OC)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5
InChIInChI=1S/C20H24NO7P/c1-3-9-21-10-8-19-16-12-4-5-14(28-29(24,25)26-2)17(16)27-18(19)13(22)6-7-20(19,23)15(21)11-12/h3-5,15,18,23H,1,6-11H2,2H3,(H,24,25)/t15?,18-,19-,20+/m0/s1
InChIKeyVNHQDIBXQFUHTM-VCPZZJCDSA-N
XLogP1.72
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate with MolForge

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Related Compounds

[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] dihydrogen phosphate
CID 10341327
(4R,4aS,7aR,12bS)-4a-hydroxy-3-prop-2-enyl-9-trimethylsilyloxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163323129
(4aS,7aR,12bS)-9-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]ethoxy]-4a-hydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118480163
(4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59432855
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42631354
(4aR,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303879
(4R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 66624200
(4R,4aS,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303884
(4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one chloride
CID 129010253
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydroiodide
CID 174234354
4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 22184317
(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrate;hydrochloride
CID 117072402

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate?
The IUPAC name of [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate (CID 10387449) is [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate?
The canonical SMILES for [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate is C=CCN1CC[C@]23c4c5ccc(OP(=O)(O)OC)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5.
What is the InChIKey of [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate?
The InChIKey is VNHQDIBXQFUHTM-VCPZZJCDSA-N. The full InChI is InChI=1S/C20H24NO7P/c1-3-9-21-10-8-19-16-12-4-5-14(28-29(24,25)26-2)17(16)27-18(19)13(22)6-7-20(19,23)15(21)11-12/h3-5,15,18,23H,1,6-11H2,2H3,(H,24,25)/t15?,18-,19-,20+/m0/s1.
What are the key properties of [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate?
[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate has a molecular weight of 421.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate is sourced from PubChem (CID 10387449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).