2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione

C18H12O7 — CID 135454817

IUPAC2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(O)=C(c2cc(O)c(O)c(O)c2)C(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C18H12O7/c19-10-6-9(7-11(20)14(10)21)13-17(24)15(22)12(16(23)18(13)25)8-4-2-1-3-5-8/h1-7,19-22,25H
InChIKeyOZTXUNBXAHGFHP-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.19
Rot. Bonds2

About 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 135454817) has the molecular formula C18H12O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID135454817
Molecular FormulaC18H12O7
Molecular Weight340.29 g/mol
Exact Mass340.06
IUPAC Name2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(O)=C(c2cc(O)c(O)c(O)c2)C(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C18H12O7/c19-10-6-9(7-11(20)14(10)21)13-17(24)15(22)12(16(23)18(13)25)8-4-2-1-3-5-8/h1-7,19-22,25H
InChIKeyOZTXUNBXAHGFHP-UHFFFAOYSA-N
XLogP2.19
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione (CID 135454817) is 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione is O=C1C(O)=C(c2cc(O)c(O)c(O)c2)C(=O)C(O)=C1c1ccccc1.
What is the InChIKey of 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OZTXUNBXAHGFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O7/c19-10-6-9(7-11(20)14(10)21)13-17(24)15(22)12(16(23)18(13)25)8-4-2-1-3-5-8/h1-7,19-22,25H.
What are the key properties of 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 340.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 135454817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).