bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate

C48H56N2O14 — CID 122671432

About bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate

bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate (PubChem CID 122671432) has the molecular formula C48H56N2O14 and a molecular weight of 884.98 g/mol. Its IUPAC name is bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate.

Molecular Properties

• Compound Name: bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate
• PubChem CID: 122671432
• Molecular Formula: C48H56N2O14
• Molecular Weight: 884.98 g/mol
• Exact Mass: 884.37
• IUPAC Name: bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate
• SMILES: CN1CC[C@]23c4c5ccc(OC(=O)OC(C)(C)C)c4O[C@H]2C(OC(=O)CCC(=O)OC2=CC[C@@]4(O)[C@H]6Cc7ccc(OC(=O)OC(C)(C)C)c8c7[C@@]4(CCN6C)[C@H]2O8)=CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C48H56N2O14/c1-43(2,3)63-41(53)59-27-11-9-25-23-31-47(55)17-15-29(39-45(47,19-21-49(31)7)35(25)37(27)61-39)57-33(51)13-14-34(52)58-30-16-18-48(56)32-24-26-10-12-28(60-42(54)64-44(4,5)6)38-36(26)46(48,40(30)62-38)20-22-50(32)8/h9-12,15-16,31-32,39-40,55-56H,13-14,17-24H2,1-8H3/t31-,32-,39+,40+,45+,46+,47-,48-/m1/s1
• InChIKey: XWAQXTIPQJDURS-NUNFGZHASA-N
• XLogP: 5.44
• TPSA: 189.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.98
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate?

The IUPAC name of bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate (CID 122671432) is bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate.

What is the SMILES notation for bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate?

The canonical SMILES for bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate is CN1CC[C@]23c4c5ccc(OC(=O)OC(C)(C)C)c4O[C@H]2C(OC(=O)CCC(=O)OC2=CC[C@@]4(O)[C@H]6Cc7ccc(OC(=O)OC(C)(C)C)c8c7[C@@]4(CCN6C)[C@H]2O8)=CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate?

The InChIKey is XWAQXTIPQJDURS-NUNFGZHASA-N. The full InChI is InChI=1S/C48H56N2O14/c1-43(2,3)63-41(53)59-27-11-9-25-23-31-47(55)17-15-29(39-45(47,19-21-49(31)7)35(25)37(27)61-39)57-33(51)13-14-34(52)58-30-16-18-48(56)32-24-26-10-12-28(60-42(54)64-44(4,5)6)38-36(26)46(48,40(30)62-38)20-22-50(32)8/h9-12,15-16,31-32,39-40,55-56H,13-14,17-24H2,1-8H3/t31-,32-,39+,40+,45+,46+,47-,48-/m1/s1.

What are the key properties of bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate?

bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate has a molecular weight of 884.98 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate is sourced from PubChem (CID 122671432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).