(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one

C62H60O15 — CID 161215942

IUPAC(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(CO)c(CO)c2)ccc1C.COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)c(O)c2)cc1O.Cc1ccc(/C=C/C(=O)/C=C/c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C23H24O5.C21H20O6.C18H16O4/c1-16-3-4-18(12-23(16)28-2)7-10-22(27)13-21(26)9-6-17-5-8-19(14-24)20(11-17)15-25;1-27-21-9-5-15(11-20(21)26)4-8-18(24)12-17(23)7-3-14-2-6-16(13-22)19(25)10-14;1-12-2-3-13(10-17(12)21)4-7-15(19)8-5-14-6-9-16(20)18(22)11-14/h3-13,24-26H,14-15H2,1-2H3;2-12,22,24-26H,13H2,1H3;2-11,20-22H,1H3/b9-6+,10-7+,21-13?;7-3+,8-4+,18-12-;7-4+,8-5+
InChIKeyCIGJSQXWDNLZCC-BBCGGGNISA-N
MW1045.15 g/mol
LogP10.47
Rot. Bonds19

About (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one

(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 161215942) has the molecular formula C62H60O15 and a molecular weight of 1045.15 g/mol. Its IUPAC name is (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID161215942
Molecular FormulaC62H60O15
Molecular Weight1045.15 g/mol
Exact Mass1044.39
IUPAC Name(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(CO)c(CO)c2)ccc1C.COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)c(O)c2)cc1O.Cc1ccc(/C=C/C(=O)/C=C/c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C23H24O5.C21H20O6.C18H16O4/c1-16-3-4-18(12-23(16)28-2)7-10-22(27)13-21(26)9-6-17-5-8-19(14-24)20(11-17)15-25;1-27-21-9-5-15(11-20(21)26)4-8-18(24)12-17(23)7-3-14-2-6-16(13-22)19(25)10-14;1-12-2-3-13(10-17(12)21)4-7-15(19)8-5-14-6-9-16(20)18(22)11-14/h3-13,24-26H,14-15H2,1-2H3;2-12,22,24-26H,13H2,1H3;2-11,20-22H,1H3/b9-6+,10-7+,21-13?;7-3+,8-4+,18-12-;7-4+,8-5+
InChIKeyCIGJSQXWDNLZCC-BBCGGGNISA-N
XLogP10.47
TPSA271.97 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.15
LogP ≤ 510.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one with MolForge

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Related Compounds

(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 158866667
(1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one
CID 91451674
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 123769357
(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
CID 46175117
(4Z)-5-hydroxy-7-(4-hydroxy-3-(125I)iodo-5-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 165367501
(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,4,6-trien-3-one
CID 118672521

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one (CID 161215942) is (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one is COc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(CO)c(CO)c2)ccc1C.COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)c(O)c2)cc1O.Cc1ccc(/C=C/C(=O)/C=C/c2ccc(O)c(O)c2)cc1O.
What is the InChIKey of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is CIGJSQXWDNLZCC-BBCGGGNISA-N. The full InChI is InChI=1S/C23H24O5.C21H20O6.C18H16O4/c1-16-3-4-18(12-23(16)28-2)7-10-22(27)13-21(26)9-6-17-5-8-19(14-24)20(11-17)15-25;1-27-21-9-5-15(11-20(21)26)4-8-18(24)12-17(23)7-3-14-2-6-16(13-22)19(25)10-14;1-12-2-3-13(10-17(12)21)4-7-15(19)8-5-14-6-9-16(20)18(22)11-14/h3-13,24-26H,14-15H2,1-2H3;2-12,22,24-26H,13H2,1H3;2-11,20-22H,1H3/b9-6+,10-7+,21-13?;7-3+,8-4+,18-12-;7-4+,8-5+.
What are the key properties of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one?
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 1045.15 g/mol, XLogP of 10.47, 19 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 161215942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).