cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate

C25H22O8 — CID 177224214

IUPACcyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OC3CCCCC3)cc1C2=O
InChIInChI=1S/C25H22O8/c1-13(26)31-19-10-6-9-17-21(19)24(29)22-18(23(17)28)11-15(12-20(22)32-14(2)27)25(30)33-16-7-4-3-5-8-16/h6,9-12,16H,3-5,7-8H2,1-2H3
InChIKeyAVWZIJBASQIUAB-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.80
Rot. Bonds4

About cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate

cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 177224214) has the molecular formula C25H22O8 and a molecular weight of 450.44 g/mol. Its IUPAC name is cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID177224214
Molecular FormulaC25H22O8
Molecular Weight450.44 g/mol
Exact Mass450.13
IUPAC Namecyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OC3CCCCC3)cc1C2=O
InChIInChI=1S/C25H22O8/c1-13(26)31-19-10-6-9-17-21(19)24(29)22-18(23(17)28)11-15(12-20(22)32-14(2)27)25(30)33-16-7-4-3-5-8-16/h6,9-12,16H,3-5,7-8H2,1-2H3
InChIKeyAVWZIJBASQIUAB-UHFFFAOYSA-N
XLogP3.80
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224196
[9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate
CID 87882329
[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
4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 11293169
[(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 90207021
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
cyclohexyl 3-bromobenzoate
CID 59510745

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate (CID 177224214) is cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate is CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OC3CCCCC3)cc1C2=O.
What is the InChIKey of cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is AVWZIJBASQIUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O8/c1-13(26)31-19-10-6-9-17-21(19)24(29)22-18(23(17)28)11-15(12-20(22)32-14(2)27)25(30)33-16-7-4-3-5-8-16/h6,9-12,16H,3-5,7-8H2,1-2H3.
What are the key properties of cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 450.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 177224214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).