2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione

C16H12O6 — CID 5385399

IUPAC2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(O)C(=O)C(C(=O)/C=C/c2ccccc2)=C(O)C1=O
InChIInChI=1S/C16H12O6/c1-22-16-14(20)12(18)11(13(19)15(16)21)10(17)8-7-9-5-3-2-4-6-9/h2-8,18,21H,1H3/b8-7+
InChIKeyHYSJQRYYQGEYMY-BQYQJAHWSA-N
MW300.27 g/mol
LogP1.65
Rot. Bonds4

About 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 5385399) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID5385399
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(O)C(=O)C(C(=O)/C=C/c2ccccc2)=C(O)C1=O
InChIInChI=1S/C16H12O6/c1-22-16-14(20)12(18)11(13(19)15(16)21)10(17)8-7-9-5-3-2-4-6-9/h2-8,18,21H,1H3/b8-7+
InChIKeyHYSJQRYYQGEYMY-BQYQJAHWSA-N
XLogP1.65
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione (CID 5385399) is 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione is COC1=C(O)C(=O)C(C(=O)/C=C/c2ccccc2)=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HYSJQRYYQGEYMY-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H12O6/c1-22-16-14(20)12(18)11(13(19)15(16)21)10(17)8-7-9-5-3-2-4-6-9/h2-8,18,21H,1H3/b8-7+.
What are the key properties of 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 300.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-methoxy-6-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5385399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).