(4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane

C177H232N8O42 — CID 158191869

About (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane

(4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane (PubChem CID 158191869) has the molecular formula C177H232N8O42 and a molecular weight of 3143.82 g/mol. Its IUPAC name is (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane.

Molecular Properties

• Compound Name: (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane
• PubChem CID: 158191869
• Molecular Formula: C177H232N8O42
• Molecular Weight: 3143.82 g/mol
• Exact Mass: 3141.63
• IUPAC Name: (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane
• SMILES: C.C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(OC)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(OC)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCOC)c4OC2C(=O)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCOC)c4OC2C(O)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCOC)c4OC2C(O)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCOC)c4OC2C(OC)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCOC)c4OC2C(OC)CC[C@@]3(O)C1C5
• InChI: InChI=1S/2C24H33NO6.2C23H31NO6.C23H29NO6.2C20H25NO4.C19H21NO4.CH4/c2*1-4-10-25-11-9-23-20-16-5-6-17(30-15-29-13-12-27-2)21(20)31-22(23)18(28-3)7-8-24(23,26)19(25)14-16;3*1-3-9-24-10-8-22-19-15-4-5-17(29-14-28-12-11-27-2)20(19)30-21(22)16(25)6-7-23(22,26)18(24)13-15;2*1-3-9-21-10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(24-2)6-7-20(19,23)15(21)11-12;1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2*4-6,18-19,22,26H,1,7-15H2,2-3H3;2*3-5,16,18,21,25-26H,1,6-14H2,2H3;3-5,18,21,26H,1,6-14H2,2H3;2*3-5,14-15,18,22-23H,1,6-11H2,2H3;2-4,14,17,21,23H,1,5-10H2;1H4/t2*18?,19?,22?,23-,24+;2*16?,18?,21?,22-,23+;18?,21?,22-,23+;2*14?,15?,18?,19-,20+;14?,17?,18-,19+;/m00000000./s1
• InChIKey: FZVYRPUILBLKRJ-OLAHLETPSA-N
• XLogP: 13.88
• TPSA: 572.26 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 50
• Rotatable Bonds: 50
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3143.82
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane?

The IUPAC name of (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane (CID 158191869) is (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane.

What is the SMILES notation for (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane?

The canonical SMILES for (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane is C.C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(OC)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(OC)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCOC)c4OC2C(=O)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCOC)c4OC2C(O)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCOC)c4OC2C(O)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCOC)c4OC2C(OC)CC[C@@]3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCOC)c4OC2C(OC)CC[C@@]3(O)C1C5.

What is the InChIKey of (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane?

The InChIKey is FZVYRPUILBLKRJ-OLAHLETPSA-N. The full InChI is InChI=1S/2C24H33NO6.2C23H31NO6.C23H29NO6.2C20H25NO4.C19H21NO4.CH4/c2*1-4-10-25-11-9-23-20-16-5-6-17(30-15-29-13-12-27-2)21(20)31-22(23)18(28-3)7-8-24(23,26)19(25)14-16;3*1-3-9-24-10-8-22-19-15-4-5-17(29-14-28-12-11-27-2)20(19)30-21(22)16(25)6-7-23(22,26)18(24)13-15;2*1-3-9-21-10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(24-2)6-7-20(19,23)15(21)11-12;1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2*4-6,18-19,22,26H,1,7-15H2,2-3H3;2*3-5,16,18,21,25-26H,1,6-14H2,2H3;3-5,18,21,26H,1,6-14H2,2H3;2*3-5,14-15,18,22-23H,1,6-11H2,2H3;2-4,14,17,21,23H,1,5-10H2;1H4/t2*18?,19?,22?,23-,24+;2*16?,18?,21?,22-,23+;18?,21?,22-,23+;2*14?,15?,18?,19-,20+;14?,17?,18-,19+;/m00000000./s1.

What are the key properties of (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane?

(4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane has a molecular weight of 3143.82 g/mol, XLogP of 13.88, 50 rotatable bonds, 13 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane is sourced from PubChem (CID 158191869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).