propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate

C21H20O9 — CID 52915183

IUPACpropyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate
SMILESCCCOC(=O)c1cc(OC(C)=O)c(=O)c2c(OC(C)=O)c(OC(C)=O)ccc2c1
InChIInChI=1S/C21H20O9/c1-5-8-27-21(26)15-9-14-6-7-16(28-11(2)22)20(30-13(4)24)18(14)19(25)17(10-15)29-12(3)23/h6-7,9-10H,5,8H2,1-4H3
InChIKeyMYYZCLCSJMWEDN-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.54
Rot. Bonds6

About propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate

propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate (PubChem CID 52915183) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namepropyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate
PubChem CID52915183
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Namepropyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate
SMILESCCCOC(=O)c1cc(OC(C)=O)c(=O)c2c(OC(C)=O)c(OC(C)=O)ccc2c1
InChIInChI=1S/C21H20O9/c1-5-8-27-21(26)15-9-14-6-7-16(28-11(2)22)20(30-13(4)24)18(14)19(25)17(10-15)29-12(3)23/h6-7,9-10H,5,8H2,1-4H3
InChIKeyMYYZCLCSJMWEDN-UHFFFAOYSA-N
XLogP2.54
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate (CID 52915183) is propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate is CCCOC(=O)c1cc(OC(C)=O)c(=O)c2c(OC(C)=O)c(OC(C)=O)ccc2c1.
What is the InChIKey of propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is MYYZCLCSJMWEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-5-8-27-21(26)15-9-14-6-7-16(28-11(2)22)20(30-13(4)24)18(14)19(25)17(10-15)29-12(3)23/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate?
propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 416.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4,6-triacetyloxy-5-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 52915183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).