[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate

C18H15Cl3O8 — CID 127048967

IUPAC[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate
SMILESCC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)c1c(Cl)cc(Cl)cc1Cl)OC(C)=O
InChIInChI=1S/C18H15Cl3O8/c1-8(22)27-13-3-4-15(24)29-17(13)14(28-9(2)23)7-26-18(25)16-11(20)5-10(19)6-12(16)21/h3-6,13-14,17H,7H2,1-2H3/t13-,14-,17+/m1/s1
InChIKeyXPQQBRXKTDIELM-CPUCHLNUSA-N
MW465.67 g/mol
LogP3.15
Rot. Bonds6

About [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate

[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate (PubChem CID 127048967) has the molecular formula C18H15Cl3O8 and a molecular weight of 465.67 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate
PubChem CID127048967
Molecular FormulaC18H15Cl3O8
Molecular Weight465.67 g/mol
Exact Mass463.98
IUPAC Name[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate
SMILESCC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)c1c(Cl)cc(Cl)cc1Cl)OC(C)=O
InChIInChI=1S/C18H15Cl3O8/c1-8(22)27-13-3-4-15(24)29-17(13)14(28-9(2)23)7-26-18(25)16-11(20)5-10(19)6-12(16)21/h3-6,13-14,17H,7H2,1-2H3/t13-,14-,17+/m1/s1
InChIKeyXPQQBRXKTDIELM-CPUCHLNUSA-N
XLogP3.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-chlorobenzoate
CID 81785
Benzoic acid, 2,4-dichloro-, ethyl ester
CID 42026
Ethyl 2-chlorobenzoate
CID 81783
[4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate
CID 487991
Methyl 2,4-dichlorobenzoate
CID 37055
Ethyl 2,5-dichlorobenzoate
CID 123447
Ethyl 2,6-dichlorobenzoate
CID 2737439
Benzoic acid, 2,4,6-trichloro-, ethyl ester
CID 91733956
[4-(3-chlorophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate
CID 487994
Allyl 4-chlorobenzoate
CID 222325
Benzyl 2-chlorobenzoate
CID 222393
Benzoic acid, 2,4-dichloro-, 2,3-dimercaptopropyl ester
CID 59777

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate (CID 127048967) is [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate is CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)c1c(Cl)cc(Cl)cc1Cl)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate?
The InChIKey is XPQQBRXKTDIELM-CPUCHLNUSA-N. The full InChI is InChI=1S/C18H15Cl3O8/c1-8(22)27-13-3-4-15(24)29-17(13)14(28-9(2)23)7-26-18(25)16-11(20)5-10(19)6-12(16)21/h3-6,13-14,17H,7H2,1-2H3/t13-,14-,17+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate?
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate has a molecular weight of 465.67 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate is sourced from PubChem (CID 127048967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).