5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol

C83H92O16 — CID 160712889

IUPAC5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol
SMILESCC(C)=CCOc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1CC=C(C)C.CC(C)=CCc1c(/C=C/c2ccc(O)c(O)c2)cc(O)cc1CO.CC(C)=CCc1c(O)cc(O)cc1/C=C/c1ccc(O)c(O)c1.COc1cc(/C=C/c2cc(O)cc(O)c2CC=C(C)C)ccc1O
InChIInChI=1S/C24H28O4.2C20H22O4.C19H20O4/c1-16(2)5-9-21-19(8-6-18-7-10-22(26)23(27)13-18)14-20(25)15-24(21)28-12-11-17(3)4;1-13(2)4-8-17-15(11-16(21)12-19(17)23)7-5-14-6-9-18(22)20(10-14)24-3;1-13(2)3-7-18-15(10-17(22)11-16(18)12-21)6-4-14-5-8-19(23)20(24)9-14;1-12(2)3-7-16-14(10-15(20)11-18(16)22)6-4-13-5-8-17(21)19(23)9-13/h5-8,10-11,13-15,25-27H,9,12H2,1-4H3;4-7,9-12,21-23H,8H2,1-3H3;3-6,8-11,21-24H,7,12H2,1-2H3;3-6,8-11,20-23H,7H2,1-2H3/b8-6+;7-5+;2*6-4+
InChIKeyRSCCEZBSSVJZKJ-MYJICUGRSA-N
MW1345.63 g/mol
LogP18.48
Rot. Bonds21

About 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol

5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol (PubChem CID 160712889) has the molecular formula C83H92O16 and a molecular weight of 1345.63 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol
PubChem CID160712889
Molecular FormulaC83H92O16
Molecular Weight1345.63 g/mol
Exact Mass1344.64
IUPAC Name5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol
SMILESCC(C)=CCOc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1CC=C(C)C.CC(C)=CCc1c(/C=C/c2ccc(O)c(O)c2)cc(O)cc1CO.CC(C)=CCc1c(O)cc(O)cc1/C=C/c1ccc(O)c(O)c1.COc1cc(/C=C/c2cc(O)cc(O)c2CC=C(C)C)ccc1O
InChIInChI=1S/C24H28O4.2C20H22O4.C19H20O4/c1-16(2)5-9-21-19(8-6-18-7-10-22(26)23(27)13-18)14-20(25)15-24(21)28-12-11-17(3)4;1-13(2)4-8-17-15(11-16(21)12-19(17)23)7-5-14-6-9-18(22)20(10-14)24-3;1-13(2)3-7-18-15(10-17(22)11-16(18)12-21)6-4-14-5-8-19(23)20(24)9-14;1-12(2)3-7-16-14(10-15(20)11-18(16)22)6-4-13-5-8-17(21)19(23)9-13/h5-8,10-11,13-15,25-27H,9,12H2,1-4H3;4-7,9-12,21-23H,8H2,1-3H3;3-6,8-11,21-24H,7,12H2,1-2H3;3-6,8-11,20-23H,7H2,1-2H3/b8-6+;7-5+;2*6-4+
InChIKeyRSCCEZBSSVJZKJ-MYJICUGRSA-N
XLogP18.48
TPSA301.68 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001345.63
LogP ≤ 518.48
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol?
The IUPAC name of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol (CID 160712889) is 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol.
What is the SMILES notation for 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol?
The canonical SMILES for 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol is CC(C)=CCOc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1CC=C(C)C.CC(C)=CCc1c(/C=C/c2ccc(O)c(O)c2)cc(O)cc1CO.CC(C)=CCc1c(O)cc(O)cc1/C=C/c1ccc(O)c(O)c1.COc1cc(/C=C/c2cc(O)cc(O)c2CC=C(C)C)ccc1O.
What is the InChIKey of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol?
The InChIKey is RSCCEZBSSVJZKJ-MYJICUGRSA-N. The full InChI is InChI=1S/C24H28O4.2C20H22O4.C19H20O4/c1-16(2)5-9-21-19(8-6-18-7-10-22(26)23(27)13-18)14-20(25)15-24(21)28-12-11-17(3)4;1-13(2)4-8-17-15(11-16(21)12-19(17)23)7-5-14-6-9-18(22)20(10-14)24-3;1-13(2)3-7-18-15(10-17(22)11-16(18)12-21)6-4-14-5-8-19(23)20(24)9-14;1-12(2)3-7-16-14(10-15(20)11-18(16)22)6-4-13-5-8-17(21)19(23)9-13/h5-8,10-11,13-15,25-27H,9,12H2,1-4H3;4-7,9-12,21-23H,8H2,1-3H3;3-6,8-11,21-24H,7,12H2,1-2H3;3-6,8-11,20-23H,7H2,1-2H3/b8-6+;7-5+;2*6-4+.
What are the key properties of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol?
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol has a molecular weight of 1345.63 g/mol, XLogP of 18.48, 21 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol is sourced from PubChem (CID 160712889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).