10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid

C18H14O7 — CID 87336971

IUPAC10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
SMILESCOc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)ccc(C=O)c1O2
InChIInChI=1S/C18H14O7/c1-8-4-5-10(7-19)15-13(8)18(22)25-14-9(2)12(23-3)6-11(17(20)21)16(14)24-15/h4-7H,1-3H3,(H,20,21)
InChIKeyRUNZBBBUPZFFEU-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.15
Rot. Bonds3

About 10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid

10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid (PubChem CID 87336971) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is 10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid.

Molecular Properties

Compound Name10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
PubChem CID87336971
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Name10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
SMILESCOc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)ccc(C=O)c1O2
InChIInChI=1S/C18H14O7/c1-8-4-5-10(7-19)15-13(8)18(22)25-14-9(2)12(23-3)6-11(17(20)21)16(14)24-15/h4-7H,1-3H3,(H,20,21)
InChIKeyRUNZBBBUPZFFEU-UHFFFAOYSA-N
XLogP3.15
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid?
The IUPAC name of 10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid (CID 87336971) is 10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid.
What is the SMILES notation for 10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid?
The canonical SMILES for 10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid is COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)ccc(C=O)c1O2.
What is the InChIKey of 10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid?
The InChIKey is RUNZBBBUPZFFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O7/c1-8-4-5-10(7-19)15-13(8)18(22)25-14-9(2)12(23-3)6-11(17(20)21)16(14)24-15/h4-7H,1-3H3,(H,20,21).
What are the key properties of 10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid?
10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid has a molecular weight of 342.30 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid is sourced from PubChem (CID 87336971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).