2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

C26H18O10 — CID 70696998

IUPAC2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)Oc1ccccc1C(=O)OCCOC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C26H18O10/c1-13(27)36-20-8-3-2-5-15(20)26(33)35-10-9-34-25(32)14-11-17-22(19(29)12-14)24(31)21-16(23(17)30)6-4-7-18(21)28/h2-8,11-12,28-29H,9-10H2,1H3
InChIKeyUKANAFJRCUIXJU-UHFFFAOYSA-N
MW490.42 g/mol
LogP2.81
Rot. Bonds6

About 2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 70696998) has the molecular formula C26H18O10 and a molecular weight of 490.42 g/mol. Its IUPAC name is 2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID70696998
Molecular FormulaC26H18O10
Molecular Weight490.42 g/mol
Exact Mass490.09
IUPAC Name2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)Oc1ccccc1C(=O)OCCOC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C26H18O10/c1-13(27)36-20-8-3-2-5-15(20)26(33)35-10-9-34-25(32)14-11-17-22(19(29)12-14)24(31)21-16(23(17)30)6-4-7-18(21)28/h2-8,11-12,28-29H,9-10H2,1H3
InChIKeyUKANAFJRCUIXJU-UHFFFAOYSA-N
XLogP2.81
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (CID 70696998) is 2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is CC(=O)Oc1ccccc1C(=O)OCCOC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is UKANAFJRCUIXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O10/c1-13(27)36-20-8-3-2-5-15(20)26(33)35-10-9-34-25(32)14-11-17-22(19(29)12-14)24(31)21-16(23(17)30)6-4-7-18(21)28/h2-8,11-12,28-29H,9-10H2,1H3.
What are the key properties of 2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 490.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxybenzoyl)oxyethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 70696998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).