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

C32H43NO8 — CID 129177183

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

[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxononanoate (PubChem CID 129177183) has the molecular formula C32H43NO8 and a molecular weight of 569.70 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxononanoate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxononanoate
• PubChem CID: 129177183
• Molecular Formula: C32H43NO8
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.30
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxononanoate
• SMILES: CCCCCC(=O)C[C@H](OC(=O)OC(C)(C)C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C32H43NO8/c1-7-8-9-10-21(34)18-23(39-29(36)41-30(3,4)5)28(35)38-22-13-14-32(37)24-17-20-12-11-19(2)26-25(20)31(32,27(22)40-26)15-16-33(24)6/h11-13,23-24,27,37H,7-10,14-18H2,1-6H3/t23-,24+,27-,31-,32+/m0/s1
• InChIKey: TUCCNHLJCAULJY-KREZHMHASA-N
• XLogP: 4.68
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxononanoate (CID 129177183) is [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxononanoate.

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

The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxononanoate is CCCCCC(=O)C[C@H](OC(=O)OC(C)(C)C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5.

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

The InChIKey is TUCCNHLJCAULJY-KREZHMHASA-N. The full InChI is InChI=1S/C32H43NO8/c1-7-8-9-10-21(34)18-23(39-29(36)41-30(3,4)5)28(35)38-22-13-14-32(37)24-17-20-12-11-19(2)26-25(20)31(32,27(22)40-26)15-16-33(24)6/h11-13,23-24,27,37H,7-10,14-18H2,1-6H3/t23-,24+,27-,31-,32+/m0/s1.

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

[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxononanoate has a molecular weight of 569.70 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxononanoate is sourced from PubChem (CID 129177183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).