(4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane

C42H52N2O7 — CID 158990424

About (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane

(4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane (PubChem CID 158990424) has the molecular formula C42H52N2O7 and a molecular weight of 696.89 g/mol. Its IUPAC name is (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane.

Molecular Properties

• Compound Name: (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane
• PubChem CID: 158990424
• Molecular Formula: C42H52N2O7
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.38
• IUPAC Name: (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane
• SMILES: C.C=C(C)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)C1O5.CC(=O)OC1=CCC2(O)C3Cc4ccc(C)c5c4C2(CCN3C)C1O5
• InChI: InChI=1S/C21H25NO3.C20H23NO4.CH4/c1-12(2)24-15-7-8-21(23)16-11-14-6-5-13(3)18-17(14)20(21,19(15)25-18)9-10-22(16)4;1-11-4-5-13-10-15-20(23)7-6-14(24-12(2)22)18-19(20,8-9-21(15)3)16(13)17(11)25-18;/h5-7,16,19,23H,1,8-11H2,2-4H3;4-6,15,18,23H,7-10H2,1-3H3;1H4/t16-,19?,20+,21-;;/m1../s1
• InChIKey: JQCARPWEZRCCPX-RKZGTQRMSA-N
• XLogP: 5.29
• TPSA: 100.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane?

The IUPAC name of (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane (CID 158990424) is (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane.

What is the SMILES notation for (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane?

The canonical SMILES for (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane is C.C=C(C)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)C1O5.CC(=O)OC1=CCC2(O)C3Cc4ccc(C)c5c4C2(CCN3C)C1O5.

What is the InChIKey of (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane?

The InChIKey is JQCARPWEZRCCPX-RKZGTQRMSA-N. The full InChI is InChI=1S/C21H25NO3.C20H23NO4.CH4/c1-12(2)24-15-7-8-21(23)16-11-14-6-5-13(3)18-17(14)20(21,19(15)25-18)9-10-22(16)4;1-11-4-5-13-10-15-20(23)7-6-14(24-12(2)22)18-19(20,8-9-21(15)3)16(13)17(11)25-18;/h5-7,16,19,23H,1,8-11H2,2-4H3;4-6,15,18,23H,7-10H2,1-3H3;1H4/t16-,19?,20+,21-;;/m1../s1.

What are the key properties of (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane?

(4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane has a molecular weight of 696.89 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane is sourced from PubChem (CID 158990424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).