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

C15H14O5 — CID 10492536

IUPAC(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESCC(C)(O)[C@@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@H]1O
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/t12-,14-/m1/s1
InChIKeyAAULQOBOWPLXLU-TZMCWYRMSA-N
MW274.27 g/mol
LogP0.85
Rot. Bonds1

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

(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 10492536) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID10492536
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESCC(C)(O)[C@@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@H]1O
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/t12-,14-/m1/s1
InChIKeyAAULQOBOWPLXLU-TZMCWYRMSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of (2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (CID 10492536) is (2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for (2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for (2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is CC(C)(O)[C@@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@H]1O.
What is the InChIKey of (2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is AAULQOBOWPLXLU-TZMCWYRMSA-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/t12-,14-/m1/s1.
What are the key properties of (2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
(2R,3R)-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 (2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 10492536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).