12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

C38H40O12 — CID 162320611

About 12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (PubChem CID 162320611) has the molecular formula C38H40O12 and a molecular weight of 688.73 g/mol. Its IUPAC name is 12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone.

Molecular Properties

• Compound Name: 12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
• PubChem CID: 162320611
• Molecular Formula: C38H40O12
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.25
• IUPAC Name: 12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
• SMILES: CC1(C)CC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)CC(C)(C)CC3=O)C(=O)O4)OC2=O)=C(O)C1
• InChI: InChI=1S/C38H40O12/c1-35(2)19-27(39)23(28(40)20-35)11-7-5-9-13-25-31(43)47-37(48-32(25)44)15-17-38(18-16-37)49-33(45)26(34(46)50-38)14-10-6-8-12-24-29(41)21-36(3,4)22-30(24)42/h5-14,39,41H,15-22H2,1-4H3/b9-5+,10-6?,11-7+,12-8?,25-13-,26-14-
• InChIKey: JVNRCVPORUXOFN-DCJPEVKYSA-N
• XLogP: 5.63
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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 12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?

The IUPAC name of 12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (CID 162320611) is 12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-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 12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?

The canonical SMILES for 12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is CC1(C)CC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)CC(C)(C)CC3=O)C(=O)O4)OC2=O)=C(O)C1.

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

The InChIKey is JVNRCVPORUXOFN-DCJPEVKYSA-N. The full InChI is InChI=1S/C38H40O12/c1-35(2)19-27(39)23(28(40)20-35)11-7-5-9-13-25-31(43)47-37(48-32(25)44)15-17-38(18-16-37)49-33(45)26(34(46)50-38)14-10-6-8-12-24-29(41)21-36(3,4)22-30(24)42/h5-14,39,41H,15-22H2,1-4H3/b9-5+,10-6?,11-7+,12-8?,25-13-,26-14-.

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

12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-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 688.73 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-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 162320611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).