[(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C21H21NO5 — CID 155472662

IUPAC[(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](C(=O)C=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C21H21NO5/c1-11(24)26-17-6-3-12-9-15-14-5-4-13(16(25)10-23)20-21(14,7-8-22(15)2)18(12)19(17)27-20/h3-6,10,13-15,20H,7-9H2,1-2H3/t13-,14+,15-,20+,21+/m1/s1
InChIKeyYHXJOXXTZIAPHU-CQSKZNDUSA-N
MW367.40 g/mol
LogP1.44
Rot. Bonds3

About [(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 155472662) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID155472662
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](C(=O)C=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C21H21NO5/c1-11(24)26-17-6-3-12-9-15-14-5-4-13(16(25)10-23)20-21(14,7-8-22(15)2)18(12)19(17)27-20/h3-6,10,13-15,20H,7-9H2,1-2H3/t13-,14+,15-,20+,21+/m1/s1
InChIKeyYHXJOXXTZIAPHU-CQSKZNDUSA-N
XLogP1.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 150358671
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 57065915
[(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] acetate benzoate
CID 5491586
[(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
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-11-tritio-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10496588
[(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 20638316
bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid
CID 67874456
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;ethyl acetate;hexane
CID 69400587
5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate
CID 20638298
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(4-chlorophenyl)acetate
CID 15384848

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 155472662) is [(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](C(=O)C=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of [(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is YHXJOXXTZIAPHU-CQSKZNDUSA-N. The full InChI is InChI=1S/C21H21NO5/c1-11(24)26-17-6-3-12-9-15-14-5-4-13(16(25)10-23)20-21(14,7-8-22(15)2)18(12)19(17)27-20/h3-6,10,13-15,20H,7-9H2,1-2H3/t13-,14+,15-,20+,21+/m1/s1.
What are the key properties of [(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 367.40 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 155472662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).