[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate

C22H18O7 — CID 144798618

IUPAC[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)C(C)C)cc1C2=O
InChIInChI=1S/C22H18O7/c1-10(2)20(25)13-8-15-19(17(9-13)29-12(4)24)22(27)18-14(21(15)26)6-5-7-16(18)28-11(3)23/h5-10H,1-4H3
InChIKeyXGVKJMXXZZUICJ-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.15
Rot. Bonds4

About [8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate

[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate (PubChem CID 144798618) has the molecular formula C22H18O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is [8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
PubChem CID144798618
Molecular FormulaC22H18O7
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Name[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)C(C)C)cc1C2=O
InChIInChI=1S/C22H18O7/c1-10(2)20(25)13-8-15-19(17(9-13)29-12(4)24)22(27)18-14(21(15)26)6-5-7-16(18)28-11(3)23/h5-10H,1-4H3
InChIKeyXGVKJMXXZZUICJ-UHFFFAOYSA-N
XLogP3.15
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224214
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 11293169
[8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate
CID 57034588
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
CID 141415222
[8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate
CID 134153566
[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224196
5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
CID 54544855
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid
CID 71752060
(4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
CID 139638217
methyl (9-oxofluoren-4-yl) carbonate
CID 67416838

Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate?
The IUPAC name of [8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate (CID 144798618) is [8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate.
What is the SMILES notation for [8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate?
The canonical SMILES for [8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate is CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)C(C)C)cc1C2=O.
What is the InChIKey of [8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate?
The InChIKey is XGVKJMXXZZUICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O7/c1-10(2)20(25)13-8-15-19(17(9-13)29-12(4)24)22(27)18-14(21(15)26)6-5-7-16(18)28-11(3)23/h5-10H,1-4H3.
What are the key properties of [8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate?
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate has a molecular weight of 394.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate is sourced from PubChem (CID 144798618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).