1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C35H48N2O11 — CID 122670852

About 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 122670852) has the molecular formula C35H48N2O11 and a molecular weight of 672.77 g/mol. Its IUPAC name is 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• PubChem CID: 122670852
• Molecular Formula: C35H48N2O11
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.33
• IUPAC Name: 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C(C)OC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C35H48N2O11/c1-19(44-30(40)21(36-31(41)48-33(5,6)7)11-13-25(38)47-32(2,3)4)29(39)45-23-14-15-35(42)24-18-20-10-12-22(43-9)27-26(20)34(35,28(23)46-27)16-17-37(24)8/h10,12,14,19,21,24,28,42H,11,13,15-18H2,1-9H3,(H,36,41)/t19?,21?,24-,28+,34+,35-/m1/s1
• InChIKey: YKCGGQKWBVBDLS-DHSVFJRXSA-N
• XLogP: 3.46
• TPSA: 159.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The IUPAC name of 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 122670852) is 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

What is the SMILES notation for 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The canonical SMILES for 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COc1ccc2c3c1O[C@H]1C(OC(=O)C(C)OC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The InChIKey is YKCGGQKWBVBDLS-DHSVFJRXSA-N. The full InChI is InChI=1S/C35H48N2O11/c1-19(44-30(40)21(36-31(41)48-33(5,6)7)11-13-25(38)47-32(2,3)4)29(39)45-23-14-15-35(42)24-18-20-10-12-22(43-9)27-26(20)34(35,28(23)46-27)16-17-37(24)8/h10,12,14,19,21,24,28,42H,11,13,15-18H2,1-9H3,(H,36,41)/t19?,21?,24-,28+,34+,35-/m1/s1.

What are the key properties of 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 672.77 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 122670852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).