2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

C20H22O9 — CID 58275187

IUPAC2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
SMILESCCOC(=O)CCCCCOc1cc2cc(C(=O)O)cc(=O)c(O)c2c(O)c1O
InChIInChI=1S/C20H22O9/c1-2-28-15(22)6-4-3-5-7-29-14-10-11-8-12(20(26)27)9-13(21)17(23)16(11)19(25)18(14)24/h8-10,24-25H,2-7H2,1H3,(H,21,23)(H,26,27)
InChIKeyIUOSGYBULPCCTI-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.52
Rot. Bonds9

About 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid (PubChem CID 58275187) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid.

Molecular Properties

Compound Name2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
PubChem CID58275187
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
SMILESCCOC(=O)CCCCCOc1cc2cc(C(=O)O)cc(=O)c(O)c2c(O)c1O
InChIInChI=1S/C20H22O9/c1-2-28-15(22)6-4-3-5-7-29-14-10-11-8-12(20(26)27)9-13(21)17(23)16(11)19(25)18(14)24/h8-10,24-25H,2-7H2,1H3,(H,21,23)(H,26,27)
InChIKeyIUOSGYBULPCCTI-UHFFFAOYSA-N
XLogP2.52
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The IUPAC name of 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid (CID 58275187) is 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid.
What is the SMILES notation for 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The canonical SMILES for 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid is CCOC(=O)CCCCCOc1cc2cc(C(=O)O)cc(=O)c(O)c2c(O)c1O.
What is the InChIKey of 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The InChIKey is IUOSGYBULPCCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O9/c1-2-28-15(22)6-4-3-5-7-29-14-10-11-8-12(20(26)27)9-13(21)17(23)16(11)19(25)18(14)24/h8-10,24-25H,2-7H2,1H3,(H,21,23)(H,26,27).
What are the key properties of 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid has a molecular weight of 406.39 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid is sourced from PubChem (CID 58275187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).