[(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

C21H25NO5 — CID 124902035

IUPAC[(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCOc1ccc2c3c1O[C@]1(C)[C@@H](OC(C)=O)[C@@H](O)C=C4[C@@H](C2)N(C)CC[C@]431
InChIInChI=1S/C21H25NO5/c1-11(23)26-19-15(24)10-13-14-9-12-5-6-16(25-4)18-17(12)21(13,7-8-22(14)3)20(19,2)27-18/h5-6,10,14-15,19,24H,7-9H2,1-4H3/t14-,15+,19+,20-,21+/m1/s1
InChIKeyLQIKGKFOKAXCRM-SOCIYPEWSA-N
MW371.43 g/mol
LogP1.58
Rot. Bonds2

About [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

[(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (PubChem CID 124902035) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
PubChem CID124902035
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCOc1ccc2c3c1O[C@]1(C)[C@@H](OC(C)=O)[C@@H](O)C=C4[C@@H](C2)N(C)CC[C@]431
InChIInChI=1S/C21H25NO5/c1-11(23)26-19-15(24)10-13-14-9-12-5-6-16(25-4)18-17(12)21(13,7-8-22(14)3)20(19,2)27-18/h5-6,10,14-15,19,24H,7-9H2,1-4H3/t14-,15+,19+,20-,21+/m1/s1
InChIKeyLQIKGKFOKAXCRM-SOCIYPEWSA-N
XLogP1.58
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate with MolForge

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Related Compounds

[(4R,6S,7S,7aS,12bS)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 124902189
[(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 98105596
methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate
CID 124902229
(7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl)methanol
CID 90391040
[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol
CID 98105679
2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol
CID 98105704
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
[(1S,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate
CID 21456708
[(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
4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol
CID 630157
7,9-dimethoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 73072592

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The IUPAC name of [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (CID 124902035) is [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.
What is the SMILES notation for [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The canonical SMILES for [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is COc1ccc2c3c1O[C@]1(C)[C@@H](OC(C)=O)[C@@H](O)C=C4[C@@H](C2)N(C)CC[C@]431.
What is the InChIKey of [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The InChIKey is LQIKGKFOKAXCRM-SOCIYPEWSA-N. The full InChI is InChI=1S/C21H25NO5/c1-11(23)26-19-15(24)10-13-14-9-12-5-6-16(25-4)18-17(12)21(13,7-8-22(14)3)20(19,2)27-18/h5-6,10,14-15,19,24H,7-9H2,1-4H3/t14-,15+,19+,20-,21+/m1/s1.
What are the key properties of [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
[(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate has a molecular weight of 371.43 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is sourced from PubChem (CID 124902035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).