8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one

C11H12O4 — CID 162419914

IUPAC8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one
SMILESCOc1cc2c(c(C)cc1=O)COCO2
InChIInChI=1S/C11H12O4/c1-7-3-9(12)11(13-2)4-10-8(7)5-14-6-15-10/h3-4H,5-6H2,1-2H3
InChIKeyFEORHFQKXISGKC-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.23
Rot. Bonds1

About 8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one

8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one (PubChem CID 162419914) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one.

Molecular Properties

Compound Name8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one
PubChem CID162419914
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one
SMILESCOc1cc2c(c(C)cc1=O)COCO2
InChIInChI=1S/C11H12O4/c1-7-3-9(12)11(13-2)4-10-8(7)5-14-6-15-10/h3-4H,5-6H2,1-2H3
InChIKeyFEORHFQKXISGKC-UHFFFAOYSA-N
XLogP1.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one?
The IUPAC name of 8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one (CID 162419914) is 8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one.
What is the SMILES notation for 8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one?
The canonical SMILES for 8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one is COc1cc2c(c(C)cc1=O)COCO2.
What is the InChIKey of 8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one?
The InChIKey is FEORHFQKXISGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7-3-9(12)11(13-2)4-10-8(7)5-14-6-15-10/h3-4H,5-6H2,1-2H3.
What are the key properties of 8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one?
8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one has a molecular weight of 208.21 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-4H-cyclohepta[d][1,3]dioxin-7-one is sourced from PubChem (CID 162419914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).