(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate

C39H55BrN2O14 — CID 24848076

About (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate

(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate (PubChem CID 24848076) has the molecular formula C39H55BrN2O14 and a molecular weight of 855.77 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate.

Molecular Properties

• Compound Name: (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate
• PubChem CID: 24848076
• Molecular Formula: C39H55BrN2O14
• Molecular Weight: 855.77 g/mol
• Exact Mass: 854.28
• IUPAC Name: (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate
• SMILES: CBr.CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C18H21NO3.C16H21NO3.C4H6O6.CH3Br.2H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;5-1(3(7)8)2(6)4(9)10;1-2;;/h3,6,11-12,17H,4-5,7-9H2,1-2H3;2-6,12-15,18H,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10);1H3;2*1H2/t11-,12+,17-,18-;;1-,2-;;;/m0.1.../s1
• InChIKey: UHXGBDOLEUNDCE-QPSPGLMYSA-N
• XLogP: 1.06
• TPSA: 266.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.77
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate?

The IUPAC name of (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate (CID 24848076) is (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate.

What is the SMILES notation for (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate?

The canonical SMILES for (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate is CBr.CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate?

The InChIKey is UHXGBDOLEUNDCE-QPSPGLMYSA-N. The full InChI is InChI=1S/C18H21NO3.C16H21NO3.C4H6O6.CH3Br.2H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;5-1(3(7)8)2(6)4(9)10;1-2;;/h3,6,11-12,17H,4-5,7-9H2,1-2H3;2-6,12-15,18H,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10);1H3;2*1H2/t11-,12+,17-,18-;;1-,2-;;;/m0.1.../s1.

What are the key properties of (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate?

(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate has a molecular weight of 855.77 g/mol, XLogP of 1.06, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate is sourced from PubChem (CID 24848076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).