(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

C28H36N2O6 — CID 67938387

About (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol (PubChem CID 67938387) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
• PubChem CID: 67938387
• Molecular Formula: C28H36N2O6
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.26
• IUPAC Name: (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
• SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C17H19NO3.C11H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h2,4,10-11,16,19H,3,5-8H2,1H3;3-5,7,11-15H,6H2,1-2H3/t10-,11+,16-,17-;/m0./s1
• InChIKey: DGXGCEVVBRGJMW-NRGUFEMZSA-N
• XLogP: 2.76
• TPSA: 122.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?

The IUPAC name of (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol (CID 67938387) is (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol.

What is the SMILES notation for (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?

The canonical SMILES for (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol is CC(C)NCC(O)c1ccc(O)c(O)c1.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.

What is the InChIKey of (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?

The InChIKey is DGXGCEVVBRGJMW-NRGUFEMZSA-N. The full InChI is InChI=1S/C17H19NO3.C11H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h2,4,10-11,16,19H,3,5-8H2,1H3;3-5,7,11-15H,6H2,1-2H3/t10-,11+,16-,17-;/m0./s1.

What are the key properties of (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?

(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol has a molecular weight of 496.60 g/mol, XLogP of 2.76, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 67938387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).