5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one

C16H12O4 — CID 10125347

IUPAC5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one
SMILESCC1=C(c2ccc(O)cc2)C(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C16H12O4/c1-8-11-6-13(18)14(19)7-12(11)16(20)15(8)9-2-4-10(17)5-3-9/h2-7,17-19H,1H3
InChIKeyPSZHUGKQNKNTLS-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.93
Rot. Bonds1

About 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one

5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one (PubChem CID 10125347) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one.

Molecular Properties

Compound Name5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one
PubChem CID10125347
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one
SMILESCC1=C(c2ccc(O)cc2)C(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C16H12O4/c1-8-11-6-13(18)14(19)7-12(11)16(20)15(8)9-2-4-10(17)5-3-9/h2-7,17-19H,1H3
InChIKeyPSZHUGKQNKNTLS-UHFFFAOYSA-N
XLogP2.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one?
The IUPAC name of 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one (CID 10125347) is 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one.
What is the SMILES notation for 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one?
The canonical SMILES for 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one is CC1=C(c2ccc(O)cc2)C(=O)c2cc(O)c(O)cc21.
What is the InChIKey of 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one?
The InChIKey is PSZHUGKQNKNTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-8-11-6-13(18)14(19)7-12(11)16(20)15(8)9-2-4-10(17)5-3-9/h2-7,17-19H,1H3.
What are the key properties of 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one?
5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one has a molecular weight of 268.27 g/mol, XLogP of 2.93, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methylinden-1-one is sourced from PubChem (CID 10125347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).