(1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione

C27H28O6 — CID 123678720

IUPAC(1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione
SMILESCOc1ccc(/C=C/C=C/C(=O)CC(=O)/C=C/C=C/c2ccc(CO)c(CO)c2)cc1OC
InChIInChI=1S/C27H28O6/c1-32-26-14-12-21(16-27(26)33-2)8-4-6-10-25(31)17-24(30)9-5-3-7-20-11-13-22(18-28)23(15-20)19-29/h3-16,28-29H,17-19H2,1-2H3/b7-3+,8-4+,9-5+,10-6+
InChIKeyQIKUGNRWKKLZGG-JMFUVXGRSA-N
MW448.52 g/mol
LogP4.06
Rot. Bonds12

About (1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione

(1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione (PubChem CID 123678720) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is (1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione.

Molecular Properties

Compound Name(1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione
PubChem CID123678720
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name(1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione
SMILESCOc1ccc(/C=C/C=C/C(=O)CC(=O)/C=C/C=C/c2ccc(CO)c(CO)c2)cc1OC
InChIInChI=1S/C27H28O6/c1-32-26-14-12-21(16-27(26)33-2)8-4-6-10-25(31)17-24(30)9-5-3-7-20-11-13-22(18-28)23(15-20)19-29/h3-16,28-29H,17-19H2,1-2H3/b7-3+,8-4+,9-5+,10-6+
InChIKeyQIKUGNRWKKLZGG-JMFUVXGRSA-N
XLogP4.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one
CID 123605284
(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123338406
1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 123769357
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123914659
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione
CID 175142362
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823

Frequently Asked Questions

What is the IUPAC name of (1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione?
The IUPAC name of (1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione (CID 123678720) is (1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione.
What is the SMILES notation for (1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione?
The canonical SMILES for (1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione is COc1ccc(/C=C/C=C/C(=O)CC(=O)/C=C/C=C/c2ccc(CO)c(CO)c2)cc1OC.
What is the InChIKey of (1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione?
The InChIKey is QIKUGNRWKKLZGG-JMFUVXGRSA-N. The full InChI is InChI=1S/C27H28O6/c1-32-26-14-12-21(16-27(26)33-2)8-4-6-10-25(31)17-24(30)9-5-3-7-20-11-13-22(18-28)23(15-20)19-29/h3-16,28-29H,17-19H2,1-2H3/b7-3+,8-4+,9-5+,10-6+.
What are the key properties of (1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione?
(1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione has a molecular weight of 448.52 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione is sourced from PubChem (CID 123678720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).