3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

C28H32Cl3NO10 — CID 130282097

About 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (PubChem CID 130282097) has the molecular formula C28H32Cl3NO10 and a molecular weight of 648.92 g/mol. Its IUPAC name is 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
• PubChem CID: 130282097
• Molecular Formula: C28H32Cl3NO10
• Molecular Weight: 648.92 g/mol
• Exact Mass: 647.11
• IUPAC Name: 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
• SMILES: O=C(OCCCCl)Oc1ccc2c3c1O[C@H]1C(=O)CCC4(OC(=O)OCCCCl)[C@@H](C2)N(C(=O)OCCCCl)CCC314
• InChI: InChI=1S/C28H32Cl3NO10/c29-9-1-13-37-24(34)32-12-8-27-21-17-4-5-19(40-25(35)38-14-2-10-30)22(21)41-23(27)18(33)6-7-28(27,20(32)16-17)42-26(36)39-15-3-11-31/h4-5,20,23H,1-3,6-16H2/t20-,23+,27?,28?/m1/s1
• InChIKey: JDYGXPGOYZLIGY-WOGIWZGUSA-N
• XLogP: 5.11
• TPSA: 126.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.92
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?

The IUPAC name of 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (CID 130282097) is 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.

What is the SMILES notation for 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?

The canonical SMILES for 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is O=C(OCCCCl)Oc1ccc2c3c1O[C@H]1C(=O)CCC4(OC(=O)OCCCCl)[C@@H](C2)N(C(=O)OCCCCl)CCC314.

What is the InChIKey of 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?

The InChIKey is JDYGXPGOYZLIGY-WOGIWZGUSA-N. The full InChI is InChI=1S/C28H32Cl3NO10/c29-9-1-13-37-24(34)32-12-8-27-21-17-4-5-19(40-25(35)38-14-2-10-30)22(21)41-23(27)18(33)6-7-28(27,20(32)16-17)42-26(36)39-15-3-11-31/h4-5,20,23H,1-3,6-16H2/t20-,23+,27?,28?/m1/s1.

What are the key properties of 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?

3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate has a molecular weight of 648.92 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is sourced from PubChem (CID 130282097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).