8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid

C11H14O5 — CID 70997775

IUPAC8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid
SMILESCOC1=CC=CC2(C)OC(C(=O)O)COC12
InChIInChI=1S/C11H14O5/c1-11-5-3-4-7(14-2)9(11)15-6-8(16-11)10(12)13/h3-5,8-9H,6H2,1-2H3,(H,12,13)
InChIKeyRBTAAKVWYNLMOM-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.71
Rot. Bonds2

About 8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid

8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid (PubChem CID 70997775) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid
PubChem CID70997775
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid
SMILESCOC1=CC=CC2(C)OC(C(=O)O)COC12
InChIInChI=1S/C11H14O5/c1-11-5-3-4-7(14-2)9(11)15-6-8(16-11)10(12)13/h3-5,8-9H,6H2,1-2H3,(H,12,13)
InChIKeyRBTAAKVWYNLMOM-UHFFFAOYSA-N
XLogP0.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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CID 129643908

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid (CID 70997775) is 8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid is COC1=CC=CC2(C)OC(C(=O)O)COC12.
What is the InChIKey of 8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is RBTAAKVWYNLMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-11-5-3-4-7(14-2)9(11)15-6-8(16-11)10(12)13/h3-5,8-9H,6H2,1-2H3,(H,12,13).
What are the key properties of 8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid?
8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 70997775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).