(4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane

C67H85N5O11 — CID 162126752

About (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane

(4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane (PubChem CID 162126752) has the molecular formula C67H85N5O11 and a molecular weight of 1136.44 g/mol. Its IUPAC name is (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane.

Molecular Properties

• Compound Name: (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane
• PubChem CID: 162126752
• Molecular Formula: C67H85N5O11
• Molecular Weight: 1136.44 g/mol
• Exact Mass: 1135.62
• IUPAC Name: (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane
• SMILES: C.C.C.C.O=C1CC[C@]2(O)C3Cc4ccc(O)c5c4[C@]2(CCN3)[C@@H]1O5.O=CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](NCc2ccccc2)CC[C@]3(O)C1C5.Oc1ccc2c3c1O[C@@H]1[C@H](NCc4ccccc4)CC[C@]4(O)C(C2)NCC[C@@]314
• InChI: InChI=1S/C24H26N2O4.C23H26N2O3.C16H17NO4.4CH4/c27-14-26-11-10-23-20-16-6-7-18(28)21(20)30-22(23)17(8-9-24(23,29)19(26)12-16)25-13-15-4-2-1-3-5-15;26-17-7-6-15-12-18-23(27)9-8-16(25-13-14-4-2-1-3-5-14)21-22(23,10-11-24-18)19(15)20(17)28-21;18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14;;;;/h1-7,14,17,19,22,25,28-29H,8-13H2;1-7,16,18,21,24-27H,8-13H2;1-2,11,14,17-18,20H,3-7H2;4*1H4/t17-,19?,22-,23-,24+;16-,18?,21-,22-,23+;11?,14-,15-,16+;;;;/m111..../s1
• InChIKey: ZIDDRBAFYJGLCT-MPBKRGATSA-N
• XLogP: 6.80
• TPSA: 234.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1136.44
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane?

The IUPAC name of (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane (CID 162126752) is (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane.

What is the SMILES notation for (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane?

The canonical SMILES for (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane is C.C.C.C.O=C1CC[C@]2(O)C3Cc4ccc(O)c5c4[C@]2(CCN3)[C@@H]1O5.O=CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](NCc2ccccc2)CC[C@]3(O)C1C5.Oc1ccc2c3c1O[C@@H]1[C@H](NCc4ccccc4)CC[C@]4(O)C(C2)NCC[C@@]314.

What is the InChIKey of (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane?

The InChIKey is ZIDDRBAFYJGLCT-MPBKRGATSA-N. The full InChI is InChI=1S/C24H26N2O4.C23H26N2O3.C16H17NO4.4CH4/c27-14-26-11-10-23-20-16-6-7-18(28)21(20)30-22(23)17(8-9-24(23,29)19(26)12-16)25-13-15-4-2-1-3-5-15;26-17-7-6-15-12-18-23(27)9-8-16(25-13-14-4-2-1-3-5-14)21-22(23,10-11-24-18)19(15)20(17)28-21;18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14;;;;/h1-7,14,17,19,22,25,28-29H,8-13H2;1-7,16,18,21,24-27H,8-13H2;1-2,11,14,17-18,20H,3-7H2;4*1H4/t17-,19?,22-,23-,24+;16-,18?,21-,22-,23+;11?,14-,15-,16+;;;;/m111..../s1.

What are the key properties of (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane?

(4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane has a molecular weight of 1136.44 g/mol, XLogP of 6.80, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aS,12bR)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aR,7R,7aS,12bR)-7-(benzylamino)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde;(4aR,7R,7aS,12bR)-7-(benzylamino)-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;methane is sourced from PubChem (CID 162126752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).