3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione

C11H10O7 — CID 142698225

IUPAC3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione
SMILESCc1ccc(O)c2c1OC(=O)C(O)C(O)C(=O)O2
InChIInChI=1S/C11H10O7/c1-4-2-3-5(12)9-8(4)17-10(15)6(13)7(14)11(16)18-9/h2-3,6-7,12-14H,1H3
InChIKeyQOAZXIFYBICWQM-UHFFFAOYSA-N
MW254.19 g/mol
LogP-0.75
Rot. Bonds

About 3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione

3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione (PubChem CID 142698225) has the molecular formula C11H10O7 and a molecular weight of 254.19 g/mol. Its IUPAC name is 3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione.

Molecular Properties

Compound Name3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione
PubChem CID142698225
Molecular FormulaC11H10O7
Molecular Weight254.19 g/mol
Exact Mass254.04
IUPAC Name3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione
SMILESCc1ccc(O)c2c1OC(=O)C(O)C(O)C(=O)O2
InChIInChI=1S/C11H10O7/c1-4-2-3-5(12)9-8(4)17-10(15)6(13)7(14)11(16)18-9/h2-3,6-7,12-14H,1H3
InChIKeyQOAZXIFYBICWQM-UHFFFAOYSA-N
XLogP-0.75
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione?
The IUPAC name of 3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione (CID 142698225) is 3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione.
What is the SMILES notation for 3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione?
The canonical SMILES for 3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione is Cc1ccc(O)c2c1OC(=O)C(O)C(O)C(=O)O2.
What is the InChIKey of 3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione?
The InChIKey is QOAZXIFYBICWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7/c1-4-2-3-5(12)9-8(4)17-10(15)6(13)7(14)11(16)18-9/h2-3,6-7,12-14H,1H3.
What are the key properties of 3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione?
3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione has a molecular weight of 254.19 g/mol, XLogP of -0.75, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trihydroxy-10-methyl-3,4-dihydro-1,6-benzodioxocine-2,5-dione is sourced from PubChem (CID 142698225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).