4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid

C27H26O10 — CID 68585337

IUPAC4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid
SMILESO=C1C2=C(C(=O)c3c(OC(=O)C4CCOCC4)cccc31)C(OC(=O)C1CCOCC1)=CC(C(=O)O)C2
InChIInChI=1S/C27H26O10/c28-23-17-2-1-3-19(36-26(32)14-4-8-34-9-5-14)21(17)24(29)22-18(23)12-16(25(30)31)13-20(22)37-27(33)15-6-10-35-11-7-15/h1-3,13-16H,4-12H2,(H,30,31)
InChIKeyXUADIXOTANZWJR-UHFFFAOYSA-N
MW510.50 g/mol
LogP2.65
Rot. Bonds5

About 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid

4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid (PubChem CID 68585337) has the molecular formula C27H26O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid
PubChem CID68585337
Molecular FormulaC27H26O10
Molecular Weight510.50 g/mol
Exact Mass510.15
IUPAC Name4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid
SMILESO=C1C2=C(C(=O)c3c(OC(=O)C4CCOCC4)cccc31)C(OC(=O)C1CCOCC1)=CC(C(=O)O)C2
InChIInChI=1S/C27H26O10/c28-23-17-2-1-3-19(36-26(32)14-4-8-34-9-5-14)21(17)24(29)22-18(23)12-16(25(30)31)13-20(22)37-27(33)15-6-10-35-11-7-15/h1-3,13-16H,4-12H2,(H,30,31)
InChIKeyXUADIXOTANZWJR-UHFFFAOYSA-N
XLogP2.65
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid?
The IUPAC name of 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid (CID 68585337) is 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid.
What is the SMILES notation for 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid?
The canonical SMILES for 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid is O=C1C2=C(C(=O)c3c(OC(=O)C4CCOCC4)cccc31)C(OC(=O)C1CCOCC1)=CC(C(=O)O)C2.
What is the InChIKey of 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid?
The InChIKey is XUADIXOTANZWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O10/c28-23-17-2-1-3-19(36-26(32)14-4-8-34-9-5-14)21(17)24(29)22-18(23)12-16(25(30)31)13-20(22)37-27(33)15-6-10-35-11-7-15/h1-3,13-16H,4-12H2,(H,30,31).
What are the key properties of 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid?
4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid has a molecular weight of 510.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid is sourced from PubChem (CID 68585337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).