2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one

C12H16O7 — CID 15123490

IUPAC2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C(OC)C(OC)(OC)C(=O)C(C(C)=O)=C1O
InChIInChI=1S/C12H16O7/c1-6(13)7-8(14)9(16-2)11(17-3)12(18-4,19-5)10(7)15/h14H,1-5H3
InChIKeyLRNWAAJXQKFYKR-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.46
Rot. Bonds5

About 2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one

2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one (PubChem CID 15123490) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one
PubChem CID15123490
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C(OC)C(OC)(OC)C(=O)C(C(C)=O)=C1O
InChIInChI=1S/C12H16O7/c1-6(13)7-8(14)9(16-2)11(17-3)12(18-4,19-5)10(7)15/h14H,1-5H3
InChIKeyLRNWAAJXQKFYKR-UHFFFAOYSA-N
XLogP0.46
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 44273142
1-(2-Hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 15123486
2-Acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
CID 15123487
1-(2,6-Dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 15123491
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 15694258
4-(3,7-Dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 74985840
1-(2,6-Dihydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 101620036
1-(2,6-Dihydroxy-3,4,5,5,6-pentamethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 101620037

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one (CID 15123490) is 2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one is COC1=C(OC)C(OC)(OC)C(=O)C(C(C)=O)=C1O.
What is the InChIKey of 2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one?
The InChIKey is LRNWAAJXQKFYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7/c1-6(13)7-8(14)9(16-2)11(17-3)12(18-4,19-5)10(7)15/h14H,1-5H3.
What are the key properties of 2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one?
2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one has a molecular weight of 272.25 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15123490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).