(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate

C41H48N2O11 — CID 159446008

About (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate (PubChem CID 159446008) has the molecular formula C41H48N2O11 and a molecular weight of 744.84 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate
• PubChem CID: 159446008
• Molecular Formula: C41H48N2O11
• Molecular Weight: 744.84 g/mol
• Exact Mass: 744.33
• IUPAC Name: (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate
• SMILES: CC(=O)OC(C)=O.CC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(C)ccc5c4[C@@]31CCN(C)[C@@H]2C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C20H23NO4.C17H19NO4.C4H6O3/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;1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9;1-3(5)7-4(2)6/h4-5,15,18H,6-10H2,1-3H3;2-3,12,15,19,21H,4-8H2,1H3;1-2H3/t15-,18+,19+,20-;12-,15+,16+,17-;/m11./s1
• InChIKey: LSTRVQKVZLHMMQ-YVZHUGLHSA-N
• XLogP: 2.76
• TPSA: 169.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.84
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate?

The IUPAC name of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate (CID 159446008) is (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate.

What is the SMILES notation for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate?

The canonical SMILES for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate is CC(=O)OC(C)=O.CC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(C)ccc5c4[C@@]31CCN(C)[C@@H]2C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate?

The InChIKey is LSTRVQKVZLHMMQ-YVZHUGLHSA-N. The full InChI is InChI=1S/C20H23NO4.C17H19NO4.C4H6O3/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;1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9;1-3(5)7-4(2)6/h4-5,15,18H,6-10H2,1-3H3;2-3,12,15,19,21H,4-8H2,1H3;1-2H3/t15-,18+,19+,20-;12-,15+,16+,17-;/m11./s1.

What are the key properties of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate?

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate has a molecular weight of 744.84 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-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;acetyl acetate is sourced from PubChem (CID 159446008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).