(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C20H25NO2 — CID 134526209

IUPAC(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC=CCN1CC[C@@]23c4c5ccc(OC)c4O[C@@H]2CCC[C@@H]3[C@@H]1C5
InChIInChI=1S/C20H25NO2/c1-3-10-21-11-9-20-14-5-4-6-17(20)23-19-16(22-2)8-7-13(18(19)20)12-15(14)21/h3,7-8,14-15,17H,1,4-6,9-12H2,2H3/t14-,15+,17-,20+/m1/s1
InChIKeyFIMQDUNQFLEGCS-MJEZEWASSA-N
MW311.43 g/mol
LogP3.31
Rot. Bonds3

About (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 134526209) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID134526209
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC=CCN1CC[C@@]23c4c5ccc(OC)c4O[C@@H]2CCC[C@@H]3[C@@H]1C5
InChIInChI=1S/C20H25NO2/c1-3-10-21-11-9-20-14-5-4-6-17(20)23-19-16(22-2)8-7-13(18(19)20)12-15(14)21/h3,7-8,14-15,17H,1,4-6,9-12H2,2H3/t14-,15+,17-,20+/m1/s1
InChIKeyFIMQDUNQFLEGCS-MJEZEWASSA-N
XLogP3.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

(4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 169437794
(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720461
(4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
CID 88989127
(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 20833992
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 5486631
(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 174348720
(1S,9R,10R)-3,4-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 177398829
(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 138719855
(4R,4aR,7aS,12bR)-3-(furan-3-ylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 98474902
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 134526209) is (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is C=CCN1CC[C@@]23c4c5ccc(OC)c4O[C@@H]2CCC[C@@H]3[C@@H]1C5.
What is the InChIKey of (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is FIMQDUNQFLEGCS-MJEZEWASSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-10-21-11-9-20-14-5-4-6-17(20)23-19-16(22-2)8-7-13(18(19)20)12-15(14)21/h3,7-8,14-15,17H,1,4-6,9-12H2,2H3/t14-,15+,17-,20+/m1/s1.
What are the key properties of (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 311.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 134526209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).