4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one

C15H16O7 — CID 175599646

IUPAC4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one
SMILESCC1COC(=O)O1.CC1COC(=O)c2ccccc2C(=O)O1
InChIInChI=1S/C11H10O4.C4H6O3/c1-7-6-14-10(12)8-4-2-3-5-9(8)11(13)15-7;1-3-2-6-4(5)7-3/h2-5,7H,6H2,1H3;3H,2H2,1H3
InChIKeyGGSWQYREPAPVGD-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.94
Rot. Bonds

About 4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one

4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one (PubChem CID 175599646) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one
PubChem CID175599646
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one
SMILESCC1COC(=O)O1.CC1COC(=O)c2ccccc2C(=O)O1
InChIInChI=1S/C11H10O4.C4H6O3/c1-7-6-14-10(12)8-4-2-3-5-9(8)11(13)15-7;1-3-2-6-4(5)7-3/h2-5,7H,6H2,1H3;3H,2H2,1H3
InChIKeyGGSWQYREPAPVGD-UHFFFAOYSA-N
XLogP1.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one?
The IUPAC name of 4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one (CID 175599646) is 4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one?
The canonical SMILES for 4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one is CC1COC(=O)O1.CC1COC(=O)c2ccccc2C(=O)O1.
What is the InChIKey of 4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one?
The InChIKey is GGSWQYREPAPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4.C4H6O3/c1-7-6-14-10(12)8-4-2-3-5-9(8)11(13)15-7;1-3-2-6-4(5)7-3/h2-5,7H,6H2,1H3;3H,2H2,1H3.
What are the key properties of 4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one?
4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one has a molecular weight of 308.29 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 175599646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).