ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate

C42H44O20 — CID 76562681

About ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate

ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate (PubChem CID 76562681) has the molecular formula C42H44O20 and a molecular weight of 868.79 g/mol. Its IUPAC name is ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate
• PubChem CID: 76562681
• Molecular Formula: C42H44O20
• Molecular Weight: 868.79 g/mol
• Exact Mass: 868.24
• IUPAC Name: ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate
• SMILES: CCOC(=O)CCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C(O)OC(C)(CCC(=O)OCC)OC3=O)C(=O)O4)OC2=O)=C(O)O1
• InChI: InChI=1S/C42H44O20/c1-5-53-29(43)17-19-39(3)55-31(45)25(32(46)56-39)13-9-7-11-15-27-35(49)59-41(60-36(27)50)21-23-42(24-22-41)61-37(51)28(38(52)62-42)16-12-8-10-14-26-33(47)57-40(4,58-34(26)48)20-18-30(44)54-6-2/h7-16,45,47H,5-6,17-24H2,1-4H3/b11-7?,12-8?,13-9?,14-10?,27-15-,28-16-
• InChIKey: PMACCECOHITFPG-BNMXCCPESA-N
• XLogP: 4.04
• TPSA: 269.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.79
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate?

The IUPAC name of ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate (CID 76562681) is ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate?

The canonical SMILES for ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate is CCOC(=O)CCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C(O)OC(C)(CCC(=O)OCC)OC3=O)C(=O)O4)OC2=O)=C(O)O1.

What is the InChIKey of ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate?

The InChIKey is PMACCECOHITFPG-BNMXCCPESA-N. The full InChI is InChI=1S/C42H44O20/c1-5-53-29(43)17-19-39(3)55-31(45)25(32(46)56-39)13-9-7-11-15-27-35(49)59-41(60-36(27)50)21-23-42(24-22-41)61-37(51)28(38(52)62-42)16-12-8-10-14-26-33(47)57-40(4,58-34(26)48)20-18-30(44)54-6-2/h7-16,45,47H,5-6,17-24H2,1-4H3/b11-7?,12-8?,13-9?,14-10?,27-15-,28-16-.

What are the key properties of ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate?

ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate has a molecular weight of 868.79 g/mol, XLogP of 4.04, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[5-[12-[5-[2-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-2-yl]propanoate is sourced from PubChem (CID 76562681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).