8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate

C37H46BrIN2O6 — CID 129057723

About 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate

8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate (PubChem CID 129057723) has the molecular formula C37H46BrIN2O6 and a molecular weight of 821.59 g/mol. Its IUPAC name is 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate.

Molecular Properties

• Compound Name: 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate
• PubChem CID: 129057723
• Molecular Formula: C37H46BrIN2O6
• Molecular Weight: 821.59 g/mol
• Exact Mass: 820.16
• IUPAC Name: 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate
• SMILES: CC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCCCOC(=O)c4ccc(Br)cc4I)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC
• InChI: InChI=1S/C37H46BrIN2O6/c1-4-25-23-40-19-17-37(33(40)22-28(25)29(24-45-2)34(42)46-3)30-13-9-10-14-32(30)41(36(37)44)18-11-7-5-6-8-12-20-47-35(43)27-16-15-26(38)21-31(27)39/h9-10,13-16,21,24-25,28,33H,4-8,11-12,17-20,22-23H2,1-3H3/b29-24+/t25-,28-,33?,37+/m0/s1
• InChIKey: YJTYTGPNASJVOV-FIRYLLFUSA-N
• XLogP: 7.66
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.59
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate?

The IUPAC name of 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate (CID 129057723) is 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate.

What is the SMILES notation for 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate?

The canonical SMILES for 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate is CC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCCCOC(=O)c4ccc(Br)cc4I)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC.

What is the InChIKey of 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate?

The InChIKey is YJTYTGPNASJVOV-FIRYLLFUSA-N. The full InChI is InChI=1S/C37H46BrIN2O6/c1-4-25-23-40-19-17-37(33(40)22-28(25)29(24-45-2)34(42)46-3)30-13-9-10-14-32(30)41(36(37)44)18-11-7-5-6-8-12-20-47-35(43)27-16-15-26(38)21-31(27)39/h9-10,13-16,21,24-25,28,33H,4-8,11-12,17-20,22-23H2,1-3H3/b29-24+/t25-,28-,33?,37+/m0/s1.

What are the key properties of 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate?

8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate has a molecular weight of 821.59 g/mol, XLogP of 7.66, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate is sourced from PubChem (CID 129057723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).