(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride

C76H90Cl2N8O27 — CID 159767030

About (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride

(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride (PubChem CID 159767030) has the molecular formula C76H90Cl2N8O27 and a molecular weight of 1618.49 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride
• PubChem CID: 159767030
• Molecular Formula: C76H90Cl2N8O27
• Molecular Weight: 1618.49 g/mol
• Exact Mass: 1616.53
• IUPAC Name: (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride
• SMILES: CC1(C)OC(=O)[C@H](CC(=O)ON2C(=O)CCC2=O)O1.CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)CC(O)C(=O)O)=CC[C@@]3(O)[C@H]1C5.CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)CC2OC(C)(C)OC2=O)=CC[C@@]3(O)[C@H]1C5.Cl.[H]/N=N/N=NCl
• InChI: InChI=1S/C25H29NO8.C22H25NO8.C18H21NO4.C11H13NO7.ClHN4.ClH/c1-23(2)33-16(22(29)34-23)11-18(28)31-15-6-7-25(30)17-10-13-4-5-14(12-27)20-19(13)24(25,21(15)32-20)8-9-26(17)3;1-23-7-6-21-17-11-2-3-12(10-24)18(17)31-19(21)14(4-5-22(21,29)15(23)8-11)30-16(26)9-13(25)20(27)28;1-19-7-6-17-14-10-2-3-11(9-20)15(14)23-16(17)12(21)4-5-18(17,22)13(19)8-10;1-11(2)17-6(10(16)18-11)5-9(15)19-12-7(13)3-4-8(12)14;1-3-5-4-2;/h4-6,16-17,21,27,30H,7-12H2,1-3H3;2-4,13,15,19,24-25,29H,5-10H2,1H3,(H,27,28);2-3,13,16,20,22H,4-9H2,1H3;6H,3-5H2,1-2H3;2H;1H/b;;;;4-2+,5-3?;/t16?,17-,21+,24+,25-;13?,15-,19+,21+,22-;13-,16+,17+,18-;6-;;/m1110../s1
• InChIKey: RRFYQHYVIBZXMI-MYZMENDOSA-N
• XLogP: 3.06
• TPSA: 481.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.49
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride?

The IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride (CID 159767030) is (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride.

What is the SMILES notation for (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride?

The canonical SMILES for (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride is CC1(C)OC(=O)[C@H](CC(=O)ON2C(=O)CCC2=O)O1.CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)CC(O)C(=O)O)=CC[C@@]3(O)[C@H]1C5.CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)CC2OC(C)(C)OC2=O)=CC[C@@]3(O)[C@H]1C5.Cl.[H]/N=N/N=NCl.

What is the InChIKey of (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride?

The InChIKey is RRFYQHYVIBZXMI-MYZMENDOSA-N. The full InChI is InChI=1S/C25H29NO8.C22H25NO8.C18H21NO4.C11H13NO7.ClHN4.ClH/c1-23(2)33-16(22(29)34-23)11-18(28)31-15-6-7-25(30)17-10-13-4-5-14(12-27)20-19(13)24(25,21(15)32-20)8-9-26(17)3;1-23-7-6-21-17-11-2-3-12(10-24)18(17)31-19(21)14(4-5-22(21,29)15(23)8-11)30-16(26)9-13(25)20(27)28;1-19-7-6-17-14-10-2-3-11(9-20)15(14)23-16(17)12(21)4-5-18(17,22)13(19)8-10;1-11(2)17-6(10(16)18-11)5-9(15)19-12-7(13)3-4-8(12)14;1-3-5-4-2;/h4-6,16-17,21,27,30H,7-12H2,1-3H3;2-4,13,15,19,24-25,29H,5-10H2,1H3,(H,27,28);2-3,13,16,20,22H,4-9H2,1H3;6H,3-5H2,1-2H3;2H;1H/b;;;;4-2+,5-3?;/t16?,17-,21+,24+,25-;13?,15-,19+,21+,22-;13-,16+,17+,18-;6-;;/m1110../s1.

What are the key properties of (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride?

(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride has a molecular weight of 1618.49 g/mol, XLogP of 3.06, 14 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride is sourced from PubChem (CID 159767030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).