[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate

C25H26O9 — CID 89252836

IUPAC[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate
SMILESCCOC(=O)Oc1ccccc1C(=O)OC1CCC(OC(=O)c2ccccc2OC(C)=O)CC1
InChIInChI=1S/C25H26O9/c1-3-30-25(29)34-22-11-7-5-9-20(22)24(28)33-18-14-12-17(13-15-18)32-23(27)19-8-4-6-10-21(19)31-16(2)26/h4-11,17-18H,3,12-15H2,1-2H3
InChIKeyLZDVUZJOEQVXRC-UHFFFAOYSA-N
MW470.47 g/mol
LogP4.47
Rot. Bonds7

About [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate

[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate (PubChem CID 89252836) has the molecular formula C25H26O9 and a molecular weight of 470.47 g/mol. Its IUPAC name is [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate
PubChem CID89252836
Molecular FormulaC25H26O9
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate
SMILESCCOC(=O)Oc1ccccc1C(=O)OC1CCC(OC(=O)c2ccccc2OC(C)=O)CC1
InChIInChI=1S/C25H26O9/c1-3-30-25(29)34-22-11-7-5-9-20(22)24(28)33-18-14-12-17(13-15-18)32-23(27)19-8-4-6-10-21(19)31-16(2)26/h4-11,17-18H,3,12-15H2,1-2H3
InChIKeyLZDVUZJOEQVXRC-UHFFFAOYSA-N
XLogP4.47
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate
CID 144553181
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate
CID 12541251
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-acetyloxybenzoate
CID 165353846
ethyl 2-(cyclohexanecarbonyloxy)benzoate
CID 151472911
(2-ethoxycarbonylphenoxy)carbonyloxy-hydroxy-oxophosphanium
CID 67639129
ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate
CID 146680777
(4-ethylcyclohexyl) 3-amino-2-methylbenzoate
CID 64774862
[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 2-acetyloxybenzoate
CID 15616258

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate?
The IUPAC name of [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate (CID 89252836) is [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate.
What is the SMILES notation for [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate?
The canonical SMILES for [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate is CCOC(=O)Oc1ccccc1C(=O)OC1CCC(OC(=O)c2ccccc2OC(C)=O)CC1.
What is the InChIKey of [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate?
The InChIKey is LZDVUZJOEQVXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O9/c1-3-30-25(29)34-22-11-7-5-9-20(22)24(28)33-18-14-12-17(13-15-18)32-23(27)19-8-4-6-10-21(19)31-16(2)26/h4-11,17-18H,3,12-15H2,1-2H3.
What are the key properties of [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate?
[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate has a molecular weight of 470.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate is sourced from PubChem (CID 89252836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).