4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate

C79H88O13 — CID 161268088

About 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate

4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate (PubChem CID 161268088) has the molecular formula C79H88O13 and a molecular weight of 1245.56 g/mol. Its IUPAC name is 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate
• PubChem CID: 161268088
• Molecular Formula: C79H88O13
• Molecular Weight: 1245.56 g/mol
• Exact Mass: 1244.62
• IUPAC Name: 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate
• SMILES: C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)CC1(C)C.C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cc(C)cc(O)c3)cc2)CC1(C)C
• InChI: InChI=1S/C41H46O6.C38H42O7/c1-8-9-11-28(2)12-10-13-29(3)14-21-36-31(5)40(45)37(27-41(36,6)7)47-39(44)23-22-38(43)46-35-19-17-32(18-20-35)15-16-33-24-30(4)25-34(42)26-33;1-7-25(2)9-8-10-26(3)11-18-33-27(4)37(43)34(24-38(33,5)6)45-36(42)20-19-35(41)44-32-16-14-28(15-17-32)12-13-29-21-30(39)23-31(40)22-29/h8-21,24-26,37,42H,22-23,27H2,1-7H3;7-18,21-23,34,39-40H,19-20,24H2,1-6H3/b9-8+,12-10+,16-15+,21-14+,28-11+,29-13+;9-8+,13-12+,18-11+,25-7+,26-10+
• InChIKey: VDLIDUUXWPLAQD-WXOVUIDCSA-N
• XLogP: 17.57
• TPSA: 200.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.56
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate?

The IUPAC name of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate (CID 161268088) is 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate.

What is the SMILES notation for 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate?

The canonical SMILES for 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate is C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)CC1(C)C.C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cc(C)cc(O)c3)cc2)CC1(C)C.

What is the InChIKey of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate?

The InChIKey is VDLIDUUXWPLAQD-WXOVUIDCSA-N. The full InChI is InChI=1S/C41H46O6.C38H42O7/c1-8-9-11-28(2)12-10-13-29(3)14-21-36-31(5)40(45)37(27-41(36,6)7)47-39(44)23-22-38(43)46-35-19-17-32(18-20-35)15-16-33-24-30(4)25-34(42)26-33;1-7-25(2)9-8-10-26(3)11-18-33-27(4)37(43)34(24-38(33,5)6)45-36(42)20-19-35(41)44-32-16-14-28(15-17-32)12-13-29-21-30(39)23-31(40)22-29/h8-21,24-26,37,42H,22-23,27H2,1-7H3;7-18,21-23,34,39-40H,19-20,24H2,1-6H3/b9-8+,12-10+,16-15+,21-14+,28-11+,29-13+;9-8+,13-12+,18-11+,25-7+,26-10+.

What are the key properties of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate?

4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate has a molecular weight of 1245.56 g/mol, XLogP of 17.57, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate is sourced from PubChem (CID 161268088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).