(4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane

C40H48N2O8 — CID 158409689

About (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane

(4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane (PubChem CID 158409689) has the molecular formula C40H48N2O8 and a molecular weight of 684.83 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane
• PubChem CID: 158409689
• Molecular Formula: C40H48N2O8
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.34
• IUPAC Name: (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane
• SMILES: C.CC(=O)N1CC[C@]23c4c5ccc(C)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(C)ccc5c4[C@@]31CCN(C)[C@@H]2C5
• InChI: InChI=1S/C20H23NO4.C19H21NO4.CH4/c1-11-4-5-13-10-15-20(25-12(2)22)7-6-14(23)18-19(20,8-9-21(15)3)16(13)17(11)24-18;1-10-3-4-12-9-14-19(23)6-5-13(22)17-18(19,15(12)16(10)24-17)7-8-20(14)11(2)21;/h4-5,15,18H,6-10H2,1-3H3;3-4,14,17,23H,5-9H2,1-2H3;1H4/t15-,18+,19+,20-;14-,17+,18+,19-;/m11./s1
• InChIKey: GZDLGAJSQWNTOY-IQCGKKEJSA-N
• XLogP: 3.82
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane?

The IUPAC name of (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane (CID 158409689) is (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane.

What is the SMILES notation for (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane?

The canonical SMILES for (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane is C.CC(=O)N1CC[C@]23c4c5ccc(C)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(C)ccc5c4[C@@]31CCN(C)[C@@H]2C5.

What is the InChIKey of (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane?

The InChIKey is GZDLGAJSQWNTOY-IQCGKKEJSA-N. The full InChI is InChI=1S/C20H23NO4.C19H21NO4.CH4/c1-11-4-5-13-10-15-20(25-12(2)22)7-6-14(23)18-19(20,8-9-21(15)3)16(13)17(11)24-18;1-10-3-4-12-9-14-19(23)6-5-13(22)17-18(19,15(12)16(10)24-17)7-8-20(14)11(2)21;/h4-5,15,18H,6-10H2,1-3H3;3-4,14,17,23H,5-9H2,1-2H3;1H4/t15-,18+,19+,20-;14-,17+,18+,19-;/m11./s1.

What are the key properties of (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane?

(4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane has a molecular weight of 684.83 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane is sourced from PubChem (CID 158409689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).