(4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane

C42H71N2O4S2+ — CID 157410668

About (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane

(4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane (PubChem CID 157410668) has the molecular formula C42H71N2O4S2+ and a molecular weight of 732.17 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane.

Molecular Properties

• Compound Name: (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane
• PubChem CID: 157410668
• Molecular Formula: C42H71N2O4S2+
• Molecular Weight: 732.17 g/mol
• Exact Mass: 731.48
• IUPAC Name: (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane
• SMILES: C.C.C.C.C.C.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314.S.S
• InChI: InChI=1S/2C18H21NO2.6CH4.2H2S/c2*1-10-3-4-11-9-13-12-5-6-14(20)17-18(12,7-8-19(13)2)15(11)16(10)21-17;;;;;;;;/h2*3-4,12-13,17H,5-9H2,1-2H3;6*1H4;2*1H2/p+1/t2*12-,13+,17-,18-;;;;;;;;/m00......../s1
• InChIKey: BOGCKWOUMLRFQR-FYGVJTDMSA-O
• XLogP: 7.09
• TPSA: 60.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.17
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane?

The IUPAC name of (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane (CID 157410668) is (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane.

What is the SMILES notation for (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane?

The canonical SMILES for (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane is C.C.C.C.C.C.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314.S.S.

What is the InChIKey of (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane?

The InChIKey is BOGCKWOUMLRFQR-FYGVJTDMSA-O. The full InChI is InChI=1S/2C18H21NO2.6CH4.2H2S/c2*1-10-3-4-11-9-13-12-5-6-14(20)17-18(12,7-8-19(13)2)15(11)16(10)21-17;;;;;;;;/h2*3-4,12-13,17H,5-9H2,1-2H3;6*1H4;2*1H2/p+1/t2*12-,13+,17-,18-;;;;;;;;/m00......../s1.

What are the key properties of (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane?

(4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane has a molecular weight of 732.17 g/mol, XLogP of 7.09, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane is sourced from PubChem (CID 157410668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).