methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate

C43H54N2O6 — CID 129057720

About methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate (PubChem CID 129057720) has the molecular formula C43H54N2O6 and a molecular weight of 694.91 g/mol. Its IUPAC name is methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
• PubChem CID: 129057720
• Molecular Formula: C43H54N2O6
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.40
• IUPAC Name: methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
• SMILES: CC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCCCOc4ccc(OCc5ccccc5)cc4)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC
• InChI: InChI=1S/C43H54N2O6/c1-4-33-29-44-26-24-43(40(44)28-36(33)37(31-48-2)41(46)49-3)38-18-12-13-19-39(38)45(42(43)47)25-14-7-5-6-8-15-27-50-34-20-22-35(23-21-34)51-30-32-16-10-9-11-17-32/h9-13,16-23,31,33,36,40H,4-8,14-15,24-30H2,1-3H3/b37-31+/t33-,36-,40?,43+/m0/s1
• InChIKey: RZIOSGAMBQQKJW-BEKYXQKBSA-N
• XLogP: 8.09
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	8.09
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate (CID 129057720) is methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate is CC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCCCOc4ccc(OCc5ccccc5)cc4)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC.

What is the InChIKey of methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?

The InChIKey is RZIOSGAMBQQKJW-BEKYXQKBSA-N. The full InChI is InChI=1S/C43H54N2O6/c1-4-33-29-44-26-24-43(40(44)28-36(33)37(31-48-2)41(46)49-3)38-18-12-13-19-39(38)45(42(43)47)25-14-7-5-6-8-15-27-50-34-20-22-35(23-21-34)51-30-32-16-10-9-11-17-32/h9-13,16-23,31,33,36,40H,4-8,14-15,24-30H2,1-3H3/b37-31+/t33-,36-,40?,43+/m0/s1.

What are the key properties of methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?

methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate has a molecular weight of 694.91 g/mol, XLogP of 8.09, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 129057720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).