(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

C31H40ClNO6 — CID 24848090

About (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride (PubChem CID 24848090) has the molecular formula C31H40ClNO6 and a molecular weight of 558.12 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride
• PubChem CID: 24848090
• Molecular Formula: C31H40ClNO6
• Molecular Weight: 558.12 g/mol
• Exact Mass: 557.25
• IUPAC Name: (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride
• SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl
• InChI: InChI=1S/C18H21NO4.C13H18O2.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h3-4,13,16,21H,5-9H2,1-2H3;4-7,9-10H,8H2,1-3H3,(H,14,15);1H/t13-,16+,17+,18-;;/m1../s1
• InChIKey: SRLDLURELUASKD-PCHTVJFHSA-N
• XLogP: 4.54
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.12
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride?

The IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride (CID 24848090) is (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride.

What is the SMILES notation for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride?

The canonical SMILES for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride is CC(C)Cc1ccc(C(C)C(=O)O)cc1.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl.

What is the InChIKey of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride?

The InChIKey is SRLDLURELUASKD-PCHTVJFHSA-N. The full InChI is InChI=1S/C18H21NO4.C13H18O2.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h3-4,13,16,21H,5-9H2,1-2H3;4-7,9-10H,8H2,1-3H3,(H,14,15);1H/t13-,16+,17+,18-;;/m1../s1.

What are the key properties of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride?

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 558.12 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 24848090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).