3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione

C13H14O5 — CID 54067301

IUPAC3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione
SMILESCC1(C)COC(=O)c2ccccc2OC(=O)C1O
InChIInChI=1S/C13H14O5/c1-13(2)7-17-11(15)8-5-3-4-6-9(8)18-12(16)10(13)14/h3-6,10,14H,7H2,1-2H3
InChIKeyMDXKBLNZBRKULM-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.15
Rot. Bonds

About 3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione

3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione (PubChem CID 54067301) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione
PubChem CID54067301
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione
SMILESCC1(C)COC(=O)c2ccccc2OC(=O)C1O
InChIInChI=1S/C13H14O5/c1-13(2)7-17-11(15)8-5-3-4-6-9(8)18-12(16)10(13)14/h3-6,10,14H,7H2,1-2H3
InChIKeyMDXKBLNZBRKULM-UHFFFAOYSA-N
XLogP1.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione?
The IUPAC name of 3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione (CID 54067301) is 3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione.
What is the SMILES notation for 3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione?
The canonical SMILES for 3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione is CC1(C)COC(=O)c2ccccc2OC(=O)C1O.
What is the InChIKey of 3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione?
The InChIKey is MDXKBLNZBRKULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-13(2)7-17-11(15)8-5-3-4-6-9(8)18-12(16)10(13)14/h3-6,10,14H,7H2,1-2H3.
What are the key properties of 3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione?
3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione has a molecular weight of 250.25 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione is sourced from PubChem (CID 54067301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).