(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid

C30H35NO8 — CID 70568550

About (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid

(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid (PubChem CID 70568550) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid.

Molecular Properties

• Compound Name: (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid
• PubChem CID: 70568550
• Molecular Formula: C30H35NO8
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid
• SMILES: CC(=O)Oc1ccccc1C(=O)O.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
• InChI: InChI=1S/C21H27NO4.C9H8O4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h4-5,12,15-16,19,23-25H,1-3,6-11H2;2-5H,1H3,(H,11,12)/t15-,16+,19-,20-,21+;/m0./s1
• InChIKey: ZQLSZKOZLWLUIW-BCXQGASESA-N
• XLogP: 3.02
• TPSA: 136.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid?

The IUPAC name of (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid (CID 70568550) is (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid.

What is the SMILES notation for (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid?

The canonical SMILES for (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid is CC(=O)Oc1ccccc1C(=O)O.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.

What is the InChIKey of (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid?

The InChIKey is ZQLSZKOZLWLUIW-BCXQGASESA-N. The full InChI is InChI=1S/C21H27NO4.C9H8O4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h4-5,12,15-16,19,23-25H,1-3,6-11H2;2-5H,1H3,(H,11,12)/t15-,16+,19-,20-,21+;/m0./s1.

What are the key properties of (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid?

(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid has a molecular weight of 537.61 g/mol, XLogP of 3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid is sourced from PubChem (CID 70568550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).