1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate

C38H51NO14 — CID 122670695

About 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate

1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate (PubChem CID 122670695) has the molecular formula C38H51NO14 and a molecular weight of 745.82 g/mol. Its IUPAC name is 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate.

Molecular Properties

• Compound Name: 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate
• PubChem CID: 122670695
• Molecular Formula: C38H51NO14
• Molecular Weight: 745.82 g/mol
• Exact Mass: 745.33
• IUPAC Name: 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate
• SMILES: CC(OC(=O)CC(OC(=O)OC(C)(C)C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC(=O)OC(C)(C)C)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H51NO14/c1-20(30(41)51-34(2,3)4)46-26(40)19-24(49-33(44)53-36(8,9)10)31(42)47-23-14-15-38(45)25-18-21-12-13-22(48-32(43)52-35(5,6)7)28-27(21)37(38,29(23)50-28)16-17-39(25)11/h12-14,20,24-25,29,45H,15-19H2,1-11H3/t20?,24?,25-,29+,37+,38-/m1/s1
• InChIKey: DJNPPVICJMFFTC-ZCYGKMKWSA-N
• XLogP: 4.81
• TPSA: 182.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.82
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate?

The IUPAC name of 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate (CID 122670695) is 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate.

What is the SMILES notation for 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate?

The canonical SMILES for 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate is CC(OC(=O)CC(OC(=O)OC(C)(C)C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC(=O)OC(C)(C)C)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate?

The InChIKey is DJNPPVICJMFFTC-ZCYGKMKWSA-N. The full InChI is InChI=1S/C38H51NO14/c1-20(30(41)51-34(2,3)4)46-26(40)19-24(49-33(44)53-36(8,9)10)31(42)47-23-14-15-38(45)25-18-21-12-13-22(48-32(43)52-35(5,6)7)28-27(21)37(38,29(23)50-28)16-17-39(25)11/h12-14,20,24-25,29,45H,15-19H2,1-11H3/t20?,24?,25-,29+,37+,38-/m1/s1.

What are the key properties of 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate?

1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate has a molecular weight of 745.82 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(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] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate is sourced from PubChem (CID 122670695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).