9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid

C13H12O6 — CID 155978835

IUPAC9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid
SMILESCOc1cc(O)c2c(c1)CC(C(=O)O)=C(C)OC2=O
InChIInChI=1S/C13H12O6/c1-6-9(12(15)16)4-7-3-8(18-2)5-10(14)11(7)13(17)19-6/h3,5,14H,4H2,1-2H3,(H,15,16)
InChIKeySACZPLPONKTNAL-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.47
Rot. Bonds2

About 9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid

9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid (PubChem CID 155978835) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid
PubChem CID155978835
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid
SMILESCOc1cc(O)c2c(c1)CC(C(=O)O)=C(C)OC2=O
InChIInChI=1S/C13H12O6/c1-6-9(12(15)16)4-7-3-8(18-2)5-10(14)11(7)13(17)19-6/h3,5,14H,4H2,1-2H3,(H,15,16)
InChIKeySACZPLPONKTNAL-UHFFFAOYSA-N
XLogP1.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid?
The IUPAC name of 9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid (CID 155978835) is 9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid.
What is the SMILES notation for 9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid?
The canonical SMILES for 9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid is COc1cc(O)c2c(c1)CC(C(=O)O)=C(C)OC2=O.
What is the InChIKey of 9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid?
The InChIKey is SACZPLPONKTNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c1-6-9(12(15)16)4-7-3-8(18-2)5-10(14)11(7)13(17)19-6/h3,5,14H,4H2,1-2H3,(H,15,16).
What are the key properties of 9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid?
9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid has a molecular weight of 264.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid is sourced from PubChem (CID 155978835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).