(2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione

C15H14O4 — CID 52914008

IUPAC(2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione
SMILESC[C@@H]1OC2=C(C(=O)c3cc(O)ccc3C2=O)C1(C)C
InChIInChI=1S/C15H14O4/c1-7-15(2,3)11-12(17)10-6-8(16)4-5-9(10)13(18)14(11)19-7/h4-7,16H,1-3H3/t7-/m0/s1
InChIKeyGGOMDWFFVGRCAI-ZETCQYMHSA-N
MW258.27 g/mol
LogP2.47
Rot. Bonds

About (2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione

(2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione (PubChem CID 52914008) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name(2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione
PubChem CID52914008
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione
SMILESC[C@@H]1OC2=C(C(=O)c3cc(O)ccc3C2=O)C1(C)C
InChIInChI=1S/C15H14O4/c1-7-15(2,3)11-12(17)10-6-8(16)4-5-9(10)13(18)14(11)19-7/h4-7,16H,1-3H3/t7-/m0/s1
InChIKeyGGOMDWFFVGRCAI-ZETCQYMHSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of (2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione (CID 52914008) is (2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for (2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for (2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione is C[C@@H]1OC2=C(C(=O)c3cc(O)ccc3C2=O)C1(C)C.
What is the InChIKey of (2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione?
The InChIKey is GGOMDWFFVGRCAI-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14O4/c1-7-15(2,3)11-12(17)10-6-8(16)4-5-9(10)13(18)14(11)19-7/h4-7,16H,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione?
(2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione has a molecular weight of 258.27 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 52914008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).