(7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate

C12H12O5 — CID 102597094

IUPAC(7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate
SMILESCC(=O)OC1COc2ccc(C)cc2OC1=O
InChIInChI=1S/C12H12O5/c1-7-3-4-9-10(5-7)17-12(14)11(6-15-9)16-8(2)13/h3-5,11H,6H2,1-2H3
InChIKeyCPXYCNXMNYRDEQ-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.22
Rot. Bonds1

About (7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate

(7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate (PubChem CID 102597094) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate.

Molecular Properties

Compound Name(7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate
PubChem CID102597094
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate
SMILESCC(=O)OC1COc2ccc(C)cc2OC1=O
InChIInChI=1S/C12H12O5/c1-7-3-4-9-10(5-7)17-12(14)11(6-15-9)16-8(2)13/h3-5,11H,6H2,1-2H3
InChIKeyCPXYCNXMNYRDEQ-UHFFFAOYSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-6-methyl-3,4-dihydro-2H-chromen-4-yl] acetate
CID 102427933
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 16723715
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
(10-acetyloxy-6,14-dimethyl-2-tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaenyl) acetate
CID 4055527
1-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)ethanone
CID 117201759
[5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 21344710
4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 119027399
(7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate
CID 176973230
3-hydroxy-6-methyl-2,3-dihydrochromen-4-one
CID 67687788
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl] acetate
CID 129391816
5-methyl-1,3-benzodioxole
CID 142082223
6-methyl-2,3-dihydro-1-benzofuran-3-ol
CID 13013062

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate?
The IUPAC name of (7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate (CID 102597094) is (7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate.
What is the SMILES notation for (7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate?
The canonical SMILES for (7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate is CC(=O)OC1COc2ccc(C)cc2OC1=O.
What is the InChIKey of (7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate?
The InChIKey is CPXYCNXMNYRDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-7-3-4-9-10(5-7)17-12(14)11(6-15-9)16-8(2)13/h3-5,11H,6H2,1-2H3.
What are the key properties of (7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate?
(7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate has a molecular weight of 236.22 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate is sourced from PubChem (CID 102597094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).