[(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-yl] ethyl hydrogen phosphate

C20H26NO6P — CID 69025796

IUPAC[(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-yl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C20H26NO6P/c1-4-25-28(22,23)27-16-8-6-13-14-11-12-5-7-15(24-3)18-17(12)20(13,19(16)26-18)9-10-21(14)2/h5-8,13-14,16,19H,4,9-11H2,1-3H3,(H,22,23)/t13-,14+,16-,19-,20-/m0/s1
InChIKeyWMLIKVOWXKZDDU-BKRJIHRRSA-N
MW407.40 g/mol
LogP2.66
Rot. Bonds5

About [(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-yl] ethyl hydrogen phosphate

[(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-yl] ethyl hydrogen phosphate (PubChem CID 69025796) has the molecular formula C20H26NO6P and a molecular weight of 407.40 g/mol. Its IUPAC name is [(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-yl] ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(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-yl] ethyl hydrogen phosphate
PubChem CID69025796
Molecular FormulaC20H26NO6P
Molecular Weight407.40 g/mol
Exact Mass407.15
IUPAC Name[(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-yl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C20H26NO6P/c1-4-25-28(22,23)27-16-8-6-13-14-11-12-5-7-15(24-3)18-17(12)20(13,19(16)26-18)9-10-21(14)2/h5-8,13-14,16,19H,4,9-11H2,1-3H3,(H,22,23)/t13-,14+,16-,19-,20-/m0/s1
InChIKeyWMLIKVOWXKZDDU-BKRJIHRRSA-N
XLogP2.66
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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-yl] ethyl hydrogen phosphate with MolForge

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Related Compounds

(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
(4aR,7S,7aR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 90160032
[(4R,4aR,7S,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 124936580
2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate
CID 58206292
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
O-[(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-yl] methylsulfanylmethanethioate
CID 14084042
(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,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hydrogen sulfate
CID 50940754
(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
7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134926681
(9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 91743656
7-bromo-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 5150469

Frequently Asked Questions

What is the IUPAC name of [(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-yl] ethyl hydrogen phosphate?
The IUPAC name of [(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-yl] ethyl hydrogen phosphate (CID 69025796) is [(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-yl] ethyl hydrogen phosphate.
What is the SMILES notation for [(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-yl] ethyl hydrogen phosphate?
The canonical SMILES for [(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-yl] ethyl hydrogen phosphate is CCOP(=O)(O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of [(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-yl] ethyl hydrogen phosphate?
The InChIKey is WMLIKVOWXKZDDU-BKRJIHRRSA-N. The full InChI is InChI=1S/C20H26NO6P/c1-4-25-28(22,23)27-16-8-6-13-14-11-12-5-7-15(24-3)18-17(12)20(13,19(16)26-18)9-10-21(14)2/h5-8,13-14,16,19H,4,9-11H2,1-3H3,(H,22,23)/t13-,14+,16-,19-,20-/m0/s1.
What are the key properties of [(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-yl] ethyl hydrogen phosphate?
[(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-yl] ethyl hydrogen phosphate has a molecular weight of 407.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-yl] ethyl hydrogen phosphate is sourced from PubChem (CID 69025796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).