2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

C19H16O8 — CID 70686583

IUPAC2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCCOCCO)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C19H16O8/c20-4-5-26-6-7-27-19(25)10-8-12-16(14(22)9-10)18(24)15-11(17(12)23)2-1-3-13(15)21/h1-3,8-9,20-22H,4-7H2
InChIKeyHIGKJUXIOUJULQ-UHFFFAOYSA-N
MW372.33 g/mol
LogP1.04
Rot. Bonds6

About 2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 70686583) has the molecular formula C19H16O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID70686583
Molecular FormulaC19H16O8
Molecular Weight372.33 g/mol
Exact Mass372.08
IUPAC Name2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCCOCCO)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C19H16O8/c20-4-5-26-6-7-27-19(25)10-8-12-16(14(22)9-10)18(24)15-11(17(12)23)2-1-3-13(15)21/h1-3,8-9,20-22H,4-7H2
InChIKeyHIGKJUXIOUJULQ-UHFFFAOYSA-N
XLogP1.04
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (CID 70686583) is 2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is O=C(OCCOCCO)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is HIGKJUXIOUJULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O8/c20-4-5-26-6-7-27-19(25)10-8-12-16(14(22)9-10)18(24)15-11(17(12)23)2-1-3-13(15)21/h1-3,8-9,20-22H,4-7H2.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 372.33 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 70686583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).