bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid

C47H52N2O14 — CID 67874456

About bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid

bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid (PubChem CID 67874456) has the molecular formula C47H52N2O14 and a molecular weight of 868.93 g/mol. Its IUPAC name is bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid.

Molecular Properties

• Compound Name: bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid
• PubChem CID: 67874456
• Molecular Formula: C47H52N2O14
• Molecular Weight: 868.93 g/mol
• Exact Mass: 868.34
• IUPAC Name: bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid
• SMILES: C=CCOC(=O)C(=O)O.CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
• InChI: InChI=1S/2C21H23NO5.C5H6O4/c2*1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;1-2-3-9-5(8)4(6)7/h2*4-7,14-15,17,20H,8-10H2,1-3H3;2H,1,3H2,(H,6,7)/t2*14-,15+,17-,20-,21-;/m00./s1
• InChIKey: DJXGNFCNBJYUTD-GFYNFFFBSA-N
• XLogP: 3.78
• TPSA: 193.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.93
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid?

The IUPAC name of bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid (CID 67874456) is bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid.

What is the SMILES notation for bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid?

The canonical SMILES for bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid is C=CCOC(=O)C(=O)O.CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.

What is the InChIKey of bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid?

The InChIKey is DJXGNFCNBJYUTD-GFYNFFFBSA-N. The full InChI is InChI=1S/2C21H23NO5.C5H6O4/c2*1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;1-2-3-9-5(8)4(6)7/h2*4-7,14-15,17,20H,8-10H2,1-3H3;2H,1,3H2,(H,6,7)/t2*14-,15+,17-,20-,21-;/m00./s1.

What are the key properties of bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid?

bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid has a molecular weight of 868.93 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid is sourced from PubChem (CID 67874456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).