(4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride

C51H72Cl2N2O8 — CID 160584816

About (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride

(4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride (PubChem CID 160584816) has the molecular formula C51H72Cl2N2O8 and a molecular weight of 912.05 g/mol. Its IUPAC name is (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride.

Molecular Properties

• Compound Name: (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride
• PubChem CID: 160584816
• Molecular Formula: C51H72Cl2N2O8
• Molecular Weight: 912.05 g/mol
• Exact Mass: 910.47
• IUPAC Name: (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride
• SMILES: COc1ccc2c(c1OC)CC1CCCN=C1C2.COc1ccc2c(c1OC)C[C@H]1CCCCC1C2.COc1ccc2c(c1OC)C[C@H]1CCCN(C(=O)OC(C)(C)C)C1C2.Cl.Cl
• InChI: InChI=1S/C20H29NO4.C16H22O2.C15H19NO2.2ClH/c1-20(2,3)25-19(22)21-10-6-7-14-11-15-13(12-16(14)21)8-9-17(23-4)18(15)24-5;1-17-15-8-7-13-9-11-5-3-4-6-12(11)10-14(13)16(15)18-2;1-17-14-6-5-10-9-13-11(4-3-7-16-13)8-12(10)15(14)18-2;;/h8-9,14,16H,6-7,10-12H2,1-5H3;7-8,11-12H,3-6,9-10H2,1-2H3;5-6,11H,3-4,7-9H2,1-2H3;2*1H/t14-,16?;11?,12-;;;/m11.../s1
• InChIKey: PRVQRPCDNLRFJS-APKYUKIASA-N
• XLogP: 10.92
• TPSA: 97.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.05
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride?

The IUPAC name of (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride (CID 160584816) is (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride.

What is the SMILES notation for (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride?

The canonical SMILES for (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride is COc1ccc2c(c1OC)CC1CCCN=C1C2.COc1ccc2c(c1OC)C[C@H]1CCCCC1C2.COc1ccc2c(c1OC)C[C@H]1CCCN(C(=O)OC(C)(C)C)C1C2.Cl.Cl.

What is the InChIKey of (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride?

The InChIKey is PRVQRPCDNLRFJS-APKYUKIASA-N. The full InChI is InChI=1S/C20H29NO4.C16H22O2.C15H19NO2.2ClH/c1-20(2,3)25-19(22)21-10-6-7-14-11-15-13(12-16(14)21)8-9-17(23-4)18(15)24-5;1-17-15-8-7-13-9-11-5-3-4-6-12(11)10-14(13)16(15)18-2;1-17-14-6-5-10-9-13-11(4-3-7-16-13)8-12(10)15(14)18-2;;/h8-9,14,16H,6-7,10-12H2,1-5H3;7-8,11-12H,3-6,9-10H2,1-2H3;5-6,11H,3-4,7-9H2,1-2H3;2*1H/t14-,16?;11?,12-;;;/m11.../s1.

What are the key properties of (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride?

(4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride has a molecular weight of 912.05 g/mol, XLogP of 10.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride is sourced from PubChem (CID 160584816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).