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

C21H24O9 — CID 52917850

IUPACmethyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCOC(=O)CCCCCOc1cc2cc(C(=O)OC)cc(=O)c(O)c2c(O)c1O
InChIInChI=1S/C21H24O9/c1-3-29-16(23)7-5-4-6-8-30-15-11-12-9-13(21(27)28-2)10-14(22)18(24)17(12)20(26)19(15)25/h9-11,25-26H,3-8H2,1-2H3,(H,22,24)
InChIKeyVKZOTBLGCDZUOX-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.61
Rot. Bonds9

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

methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 52917850) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID52917850
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Namemethyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCOC(=O)CCCCCOc1cc2cc(C(=O)OC)cc(=O)c(O)c2c(O)c1O
InChIInChI=1S/C21H24O9/c1-3-29-16(23)7-5-4-6-8-30-15-11-12-9-13(21(27)28-2)10-14(22)18(24)17(12)20(26)19(15)25/h9-11,25-26H,3-8H2,1-2H3,(H,22,24)
InChIKeyVKZOTBLGCDZUOX-UHFFFAOYSA-N
XLogP2.61
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (CID 52917850) is methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is CCOC(=O)CCCCCOc1cc2cc(C(=O)OC)cc(=O)c(O)c2c(O)c1O.
What is the InChIKey of methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is VKZOTBLGCDZUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O9/c1-3-29-16(23)7-5-4-6-8-30-15-11-12-9-13(21(27)28-2)10-14(22)18(24)17(12)20(26)19(15)25/h9-11,25-26H,3-8H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 420.41 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 52917850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).