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-hydroxyphenyl)ethenyl]phenyl] butanedioate

C40H44O6 — CID 58729414

IUPAC1-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-hydroxyphenyl)ethenyl]phenyl] butanedioate
SMILESC/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/c3cccc(O)c3)cc2)CC1(C)C
InChIInChI=1S/C40H44O6/c1-7-8-11-28(2)12-9-13-29(3)16-23-35-30(4)39(44)36(27-40(35,5)6)46-38(43)25-24-37(42)45-34-21-19-31(20-22-34)17-18-32-14-10-15-33(41)26-32/h7-23,26,36,41H,24-25,27H2,1-6H3/b8-7+,12-9+,18-17+,23-16+,28-11+,29-13+
InChIKeyCPENNAINHCFZRM-BYHRXGBFSA-N
MW620.79 g/mol
LogP9.06
Rot. Bonds12

About 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-hydroxyphenyl)ethenyl]phenyl] 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-hydroxyphenyl)ethenyl]phenyl] butanedioate (PubChem CID 58729414) has the molecular formula C40H44O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is 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-hydroxyphenyl)ethenyl]phenyl] butanedioate.

Molecular Properties

Compound Name1-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-hydroxyphenyl)ethenyl]phenyl] butanedioate
PubChem CID58729414
Molecular FormulaC40H44O6
Molecular Weight620.79 g/mol
Exact Mass620.31
IUPAC Name1-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-hydroxyphenyl)ethenyl]phenyl] butanedioate
SMILESC/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/c3cccc(O)c3)cc2)CC1(C)C
InChIInChI=1S/C40H44O6/c1-7-8-11-28(2)12-9-13-29(3)16-23-35-30(4)39(44)36(27-40(35,5)6)46-38(43)25-24-37(42)45-34-21-19-31(20-22-34)17-18-32-14-10-15-33(41)26-32/h7-23,26,36,41H,24-25,27H2,1-6H3/b8-7+,12-9+,18-17+,23-16+,28-11+,29-13+
InChIKeyCPENNAINHCFZRM-BYHRXGBFSA-N
XLogP9.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-hydroxyphenyl)ethenyl]phenyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate
CID 143126919
4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid
CID 142856563
[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate
CID 72650022
[4-oxo-4-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-nitroso-4-oxobutanoyl)oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoyl]oxyazanium
CID 163636439
4-oxo-4-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoate
CID 59715458
trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride
CID 25026993
4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoic acid
CID 157238217
[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanoate
CID 166463858
[(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100927960
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate
CID 25026602
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;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[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-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid
CID 158213952

Frequently Asked Questions

What is the IUPAC name of 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-hydroxyphenyl)ethenyl]phenyl] butanedioate?
The IUPAC name of 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-hydroxyphenyl)ethenyl]phenyl] butanedioate (CID 58729414) is 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-hydroxyphenyl)ethenyl]phenyl] butanedioate.
What is the SMILES notation for 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-hydroxyphenyl)ethenyl]phenyl] butanedioate?
The canonical SMILES for 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-hydroxyphenyl)ethenyl]phenyl] butanedioate is 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/c3cccc(O)c3)cc2)CC1(C)C.
What is the InChIKey of 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-hydroxyphenyl)ethenyl]phenyl] butanedioate?
The InChIKey is CPENNAINHCFZRM-BYHRXGBFSA-N. The full InChI is InChI=1S/C40H44O6/c1-7-8-11-28(2)12-9-13-29(3)16-23-35-30(4)39(44)36(27-40(35,5)6)46-38(43)25-24-37(42)45-34-21-19-31(20-22-34)17-18-32-14-10-15-33(41)26-32/h7-23,26,36,41H,24-25,27H2,1-6H3/b8-7+,12-9+,18-17+,23-16+,28-11+,29-13+.
What are the key properties of 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-hydroxyphenyl)ethenyl]phenyl] 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-hydroxyphenyl)ethenyl]phenyl] butanedioate has a molecular weight of 620.79 g/mol, XLogP of 9.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-hydroxyphenyl)ethenyl]phenyl] butanedioate is sourced from PubChem (CID 58729414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).