(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

C22H22O6 — CID 173481185

IUPAC(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(CO)c(CO)c2)ccc1O
InChIInChI=1S/C22H22O6/c1-28-22-11-16(5-9-21(22)27)4-8-20(26)12-19(25)7-3-15-2-6-17(13-23)18(10-15)14-24/h2-12,23-25,27H,13-14H2,1H3/b7-3+,8-4+,19-12?
InChIKeyPSQWFTIWEFWTDN-MFVDLVIYSA-N
MW382.41 g/mol
LogP3.12
Rot. Bonds8

About (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 173481185) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID173481185
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(CO)c(CO)c2)ccc1O
InChIInChI=1S/C22H22O6/c1-28-22-11-16(5-9-21(22)27)4-8-20(26)12-19(25)7-3-15-2-6-17(13-23)18(10-15)14-24/h2-12,23-25,27H,13-14H2,1H3/b7-3+,8-4+,19-12?
InChIKeyPSQWFTIWEFWTDN-MFVDLVIYSA-N
XLogP3.12
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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,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
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(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,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
(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
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)hepta-1,4,6-trien-3-one
CID 175836037
(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,4,6-trien-3-one
CID 118672521
1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 123769357

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one (CID 173481185) is (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-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-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one is COc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(CO)c(CO)c2)ccc1O.
What is the InChIKey of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is PSQWFTIWEFWTDN-MFVDLVIYSA-N. The full InChI is InChI=1S/C22H22O6/c1-28-22-11-16(5-9-21(22)27)4-8-20(26)12-19(25)7-3-15-2-6-17(13-23)18(10-15)14-24/h2-12,23-25,27H,13-14H2,1H3/b7-3+,8-4+,19-12?.
What are the key properties of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one?
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 382.41 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 173481185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).