[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate

C16H17ClO7 — CID 25228257

IUPAC[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate
SMILESCC(=O)OCC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO7/c1-9(18)22-8-14(21)16(24-11(3)20)15(23-10(2)19)12-4-6-13(17)7-5-12/h4-7,15-16H,8H2,1-3H3/t15-,16-/m0/s1
InChIKeyAWGLYKSCLDWXKZ-HOTGVXAUSA-N
MW356.76 g/mol
LogP2.01
Rot. Bonds7

About [(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate

[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate (PubChem CID 25228257) has the molecular formula C16H17ClO7 and a molecular weight of 356.76 g/mol. Its IUPAC name is [(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate.

Molecular Properties

Compound Name[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate
PubChem CID25228257
Molecular FormulaC16H17ClO7
Molecular Weight356.76 g/mol
Exact Mass356.07
IUPAC Name[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate
SMILESCC(=O)OCC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO7/c1-9(18)22-8-14(21)16(24-11(3)20)15(23-10(2)19)12-4-6-13(17)7-5-12/h4-7,15-16H,8H2,1-3H3/t15-,16-/m0/s1
InChIKeyAWGLYKSCLDWXKZ-HOTGVXAUSA-N
XLogP2.01
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chlorophenyl)-2-nitropropyl] acetate
CID 11043413
[(1S)-2-chloro-1-(4-chlorophenyl)ethyl] acetate
CID 102028117
[1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate
CID 139620384
methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate
CID 59899531
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
[2-(acetyloxymethyl)-3,3-bis(4-chlorophenyl)prop-2-enyl] acetate
CID 102045286
[2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate
CID 86062997
(3-chloro-2-oxo-3-phenylpropyl) acetate
CID 141131130
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
[2-(4-chloro-N-methylanilino)-2-oxoethyl] acetate
CID 134104348
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133261

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate?
The IUPAC name of [(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate (CID 25228257) is [(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate.
What is the SMILES notation for [(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate?
The canonical SMILES for [(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate is CC(=O)OCC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate?
The InChIKey is AWGLYKSCLDWXKZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H17ClO7/c1-9(18)22-8-14(21)16(24-11(3)20)15(23-10(2)19)12-4-6-13(17)7-5-12/h4-7,15-16H,8H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate?
[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate has a molecular weight of 356.76 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate is sourced from PubChem (CID 25228257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).