3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

C15H14O5 — CID 73324230

IUPAC3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESCC(C)(O)C1OC2=C(C(=O)c3ccccc3C2=O)C1O
InChIInChI=1S/C15H14O5/c1-15(2,19)14-12(18)9-10(16)7-5-3-4-6-8(7)11(17)13(9)20-14/h3-6,12,14,18-19H,1-2H3
InChIKeyAAULQOBOWPLXLU-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.85
Rot. Bonds1

About 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 73324230) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID73324230
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESCC(C)(O)C1OC2=C(C(=O)c3ccccc3C2=O)C1O
InChIInChI=1S/C15H14O5/c1-15(2,19)14-12(18)9-10(16)7-5-3-4-6-8(7)11(17)13(9)20-14/h3-6,12,14,18-19H,1-2H3
InChIKeyAAULQOBOWPLXLU-UHFFFAOYSA-N
XLogP0.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione with MolForge

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Related Compounds

2-Isopropenyl-2,3-dihydronaphtho[2,3-b]furan-4,9-dione
CID 364109
(3S,4S)-3-hydroxy-4-methoxy-2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione
CID 24971371
(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione
CID 24971373
2-(4,9-Dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl)propan-2-yl nitrate
CID 25110626
3-Bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
CID 44457419
3-hydroxy-4-methoxy-2,2-dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 44457447
2-(2-Hydroxypropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 512956
Naphtho[2,3-b]furan-4,9-dione, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-
CID 512958
3-hydroxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
CID 44585376
dl-alpha-Dunnione
CID 262098
Avicequinone A
CID 16757531
1,10-Dihydro-1,10-dihydroxyfluoren-9-one
CID 25202226

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (CID 73324230) is 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is CC(C)(O)C1OC2=C(C(=O)c3ccccc3C2=O)C1O.
What is the InChIKey of 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is AAULQOBOWPLXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-15(2,19)14-12(18)9-10(16)7-5-3-4-6-8(7)11(17)13(9)20-14/h3-6,12,14,18-19H,1-2H3.
What are the key properties of 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 274.27 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 73324230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).