[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate

C30H40N2O7 — CID 129199096

About [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate

[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate (PubChem CID 129199096) has the molecular formula C30H40N2O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate
• PubChem CID: 129199096
• Molecular Formula: C30H40N2O7
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.28
• IUPAC Name: [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate
• SMILES: CCCC(=O)O[C@@]12CC=C(OC(=O)CCNC(=O)OC(C)(C)C)[C@@H]3Oc4c(C)ccc5c4[C@@]31CCN(C)[C@@H]2C5
• InChI: InChI=1S/C30H40N2O7/c1-7-8-23(34)38-30-13-11-20(36-22(33)12-15-31-27(35)39-28(3,4)5)26-29(30)14-16-32(6)21(30)17-19-10-9-18(2)25(37-26)24(19)29/h9-11,21,26H,7-8,12-17H2,1-6H3,(H,31,35)/t21-,26+,29+,30-/m1/s1
• InChIKey: IYKCWGIZXVCNKS-TTYMUKSTSA-N
• XLogP: 4.08
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate?

The IUPAC name of [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate (CID 129199096) is [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate is CCCC(=O)O[C@@]12CC=C(OC(=O)CCNC(=O)OC(C)(C)C)[C@@H]3Oc4c(C)ccc5c4[C@@]31CCN(C)[C@@H]2C5.

What is the InChIKey of [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate?

The InChIKey is IYKCWGIZXVCNKS-TTYMUKSTSA-N. The full InChI is InChI=1S/C30H40N2O7/c1-7-8-23(34)38-30-13-11-20(36-22(33)12-15-31-27(35)39-28(3,4)5)26-29(30)14-16-32(6)21(30)17-19-10-9-18(2)25(37-26)24(19)29/h9-11,21,26H,7-8,12-17H2,1-6H3,(H,31,35)/t21-,26+,29+,30-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate?

[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate has a molecular weight of 540.66 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate is sourced from PubChem (CID 129199096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).