6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid

C18H14O7 — CID 89473085

IUPAC6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid
SMILESCC(C)Oc1cc2oc(=O)c3cc4c(cc3c2cc1C(=O)O)OCO4
InChIInChI=1S/C18H14O7/c1-8(2)24-14-6-13-10(3-12(14)17(19)20)9-4-15-16(23-7-22-15)5-11(9)18(21)25-13/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyXXAVAIZKRXVBLY-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.16
Rot. Bonds3

About 6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid

6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid (PubChem CID 89473085) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is 6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid
PubChem CID89473085
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Name6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid
SMILESCC(C)Oc1cc2oc(=O)c3cc4c(cc3c2cc1C(=O)O)OCO4
InChIInChI=1S/C18H14O7/c1-8(2)24-14-6-13-10(3-12(14)17(19)20)9-4-15-16(23-7-22-15)5-11(9)18(21)25-13/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyXXAVAIZKRXVBLY-UHFFFAOYSA-N
XLogP3.16
TPSA95.20 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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid?
The IUPAC name of 6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid (CID 89473085) is 6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid.
What is the SMILES notation for 6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid?
The canonical SMILES for 6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid is CC(C)Oc1cc2oc(=O)c3cc4c(cc3c2cc1C(=O)O)OCO4.
What is the InChIKey of 6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid?
The InChIKey is XXAVAIZKRXVBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O7/c1-8(2)24-14-6-13-10(3-12(14)17(19)20)9-4-15-16(23-7-22-15)5-11(9)18(21)25-13/h3-6,8H,7H2,1-2H3,(H,19,20).
What are the key properties of 6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid?
6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid has a molecular weight of 342.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid is sourced from PubChem (CID 89473085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).