4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione

C13H8O6 — CID 101316784

IUPAC4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(O)C(/C=C/c2cc(O)cc(=O)o2)=CC1=O
InChIInChI=1S/C13H8O6/c14-8-4-9(19-13(18)5-8)2-1-7-3-11(16)12(17)6-10(7)15/h1-6,14-15H/b2-1+
InChIKeyWPBJNSCNNIGOGZ-OWOJBTEDSA-N
MW260.20 g/mol
LogP0.88
Rot. Bonds2

About 4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione

4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 101316784) has the molecular formula C13H8O6 and a molecular weight of 260.20 g/mol. Its IUPAC name is 4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione
PubChem CID101316784
Molecular FormulaC13H8O6
Molecular Weight260.20 g/mol
Exact Mass260.03
IUPAC Name4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(O)C(/C=C/c2cc(O)cc(=O)o2)=CC1=O
InChIInChI=1S/C13H8O6/c14-8-4-9(19-13(18)5-8)2-1-7-3-11(16)12(17)6-10(7)15/h1-6,14-15H/b2-1+
InChIKeyWPBJNSCNNIGOGZ-OWOJBTEDSA-N
XLogP0.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4,6-Dimethyl-5-formylpyran-2-one
CID 95775
Fumigermin
CID 54717357
Marilactone
CID 54719445
Desmethylnectriapyrone
CID 54689128
Bombardolide C
CID 10330245
Cladobotrin VI
CID 10059573
Cladobotrin IV
CID 9990689
Germicidin H
CID 132543964
2H-Pyran-2-one, 5-acetyl-4-hydroxy-6-methyl-
CID 54723936
4-Hydroxy-7-methyl-2H,5H-pyrano(4,3-b)pyran-2,5-dione
CID 54676319
5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one
CID 155523041
Cladobotrin V
CID 10241766

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione (CID 101316784) is 4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione is O=C1C=C(O)C(/C=C/c2cc(O)cc(=O)o2)=CC1=O.
What is the InChIKey of 4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is WPBJNSCNNIGOGZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H8O6/c14-8-4-9(19-13(18)5-8)2-1-7-3-11(16)12(17)6-10(7)15/h1-6,14-15H/b2-1+.
What are the key properties of 4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione?
4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 260.20 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 101316784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).