3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

C40H44O14 — CID 173481467

About 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (PubChem CID 173481467) has the molecular formula C40H44O14 and a molecular weight of 748.78 g/mol. Its IUPAC name is 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone.

Molecular Properties

• Compound Name: 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
• PubChem CID: 173481467
• Molecular Formula: C40H44O14
• Molecular Weight: 748.78 g/mol
• Exact Mass: 748.27
• IUPAC Name: 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
• SMILES: CCCC1(C)CC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC(C)(CCC)OC3=O)C(=O)O4)OC2=O)=C(O)C1
• InChI: InChI=1S/C40H44O14/c1-5-17-37(3)23-29(41)25(30(42)24-37)13-9-7-10-15-27-33(45)51-39(52-34(27)46)19-21-40(22-20-39)53-35(47)28(36(48)54-40)16-12-8-11-14-26-31(43)49-38(4,18-6-2)50-32(26)44/h7-16,41,43H,5-6,17-24H2,1-4H3/b10-7?,12-8+,13-9?,14-11+,27-15-,28-16-
• InChIKey: HDXDQACQMLETPF-ZADFIPLKSA-N
• XLogP: 6.07
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.78
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?

The IUPAC name of 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (CID 173481467) is 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone.

What is the SMILES notation for 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?

The canonical SMILES for 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is CCCC1(C)CC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC(C)(CCC)OC3=O)C(=O)O4)OC2=O)=C(O)C1.

What is the InChIKey of 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?

The InChIKey is HDXDQACQMLETPF-ZADFIPLKSA-N. The full InChI is InChI=1S/C40H44O14/c1-5-17-37(3)23-29(41)25(30(42)24-37)13-9-7-10-15-27-33(45)51-39(52-34(27)46)19-21-40(22-20-39)53-35(47)28(36(48)54-40)16-12-8-11-14-26-31(43)49-38(4,18-6-2)50-32(26)44/h7-16,41,43H,5-6,17-24H2,1-4H3/b10-7?,12-8+,13-9?,14-11+,27-15-,28-16-.

What are the key properties of 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?

3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone has a molecular weight of 748.78 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-hydroxy-4-methyl-6-oxo-4-propylcyclohexen-1-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is sourced from PubChem (CID 173481467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).