(6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one

C20H14O10 — CID 142493915

IUPAC(6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=C(O)/C(=C2/C(=O)C(c3c(O)cc(O)c(C(C)=O)c3O)=C2O)C(=O)C=C1O
InChIInChI=1S/C20H14O10/c1-5(21)11-7(23)3-9(25)13(17(11)27)15-19(29)16(20(15)30)14-10(26)4-8(24)12(6(2)22)18(14)28/h3-4,23-25,27-29H,1-2H3/b16-14+
InChIKeyMHGCHXOFEYKZFL-JQIJEIRASA-N
MW414.32 g/mol
LogP1.58
Rot. Bonds3

About (6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one

(6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one (PubChem CID 142493915) has the molecular formula C20H14O10 and a molecular weight of 414.32 g/mol. Its IUPAC name is (6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one
PubChem CID142493915
Molecular FormulaC20H14O10
Molecular Weight414.32 g/mol
Exact Mass414.06
IUPAC Name(6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=C(O)/C(=C2/C(=O)C(c3c(O)cc(O)c(C(C)=O)c3O)=C2O)C(=O)C=C1O
InChIInChI=1S/C20H14O10/c1-5(21)11-7(23)3-9(25)13(17(11)27)15-19(29)16(20(15)30)14-10(26)4-8(24)12(6(2)22)18(14)28/h3-4,23-25,27-29H,1-2H3/b16-14+
InChIKeyMHGCHXOFEYKZFL-JQIJEIRASA-N
XLogP1.58
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one
CID 142493917
1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione
CID 91594004
(5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 22983425
(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-hydroxycyclohexa-2,4-dien-1-one
CID 155648526
4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one
CID 154927051
1-(3,6-dihydroxy-2,4-dimethylphenyl)ethanone
CID 12523113
5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione
CID 89313796
6-acetyl-5,8-dihydroxynaphthalene-1,4-dione
CID 135475554
1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione
CID 11729754
3,4,6,7,9-pentahydroxyphenalen-1-one
CID 125489226
1-(2,6-dibromo-4-iodophenyl)ethanone
CID 171001824
2-(5-acetyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)propanoic acid
CID 70025035

Frequently Asked Questions

What is the IUPAC name of (6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of (6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one (CID 142493915) is (6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for (6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one is CC(=O)C1=C(O)/C(=C2/C(=O)C(c3c(O)cc(O)c(C(C)=O)c3O)=C2O)C(=O)C=C1O.
What is the InChIKey of (6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one?
The InChIKey is MHGCHXOFEYKZFL-JQIJEIRASA-N. The full InChI is InChI=1S/C20H14O10/c1-5(21)11-7(23)3-9(25)13(17(11)27)15-19(29)16(20(15)30)14-10(26)4-8(24)12(6(2)22)18(14)28/h3-4,23-25,27-29H,1-2H3/b16-14+.
What are the key properties of (6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one?
(6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one has a molecular weight of 414.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-acetyl-6-[3-(3-acetyl-2,4,6-trihydroxyphenyl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 142493915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).