[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate

C22H37ClO7 — CID 10928450

IUPAC[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate
SMILESCC(=O)OCCCCCC[C@H](OC(C)=O)[C@H](CCCCCCCC(=O)Cl)OC(C)=O
InChIInChI=1S/C22H37ClO7/c1-17(24)28-16-12-8-7-10-14-21(30-19(3)26)20(29-18(2)25)13-9-5-4-6-11-15-22(23)27/h20-21H,4-16H2,1-3H3/t20-,21-/m0/s1
InChIKeyJPEZQMSDIRCZCZ-SFTDATJTSA-N
MW448.98 g/mol
LogP4.86
Rot. Bonds18

About [(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate

[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate (PubChem CID 10928450) has the molecular formula C22H37ClO7 and a molecular weight of 448.98 g/mol. Its IUPAC name is [(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate.

Molecular Properties

Compound Name[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate
PubChem CID10928450
Molecular FormulaC22H37ClO7
Molecular Weight448.98 g/mol
Exact Mass448.22
IUPAC Name[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate
SMILESCC(=O)OCCCCCC[C@H](OC(C)=O)[C@H](CCCCCCCC(=O)Cl)OC(C)=O
InChIInChI=1S/C22H37ClO7/c1-17(24)28-16-12-8-7-10-14-21(30-19(3)26)20(29-18(2)25)13-9-5-4-6-11-15-22(23)27/h20-21H,4-16H2,1-3H3/t20-,21-/m0/s1
InChIKeyJPEZQMSDIRCZCZ-SFTDATJTSA-N
XLogP4.86
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate
CID 24762585
11-acetyloxyundecyl acetate
CID 87784419
7-chlorooct-7-enyl acetate
CID 24722134
6-methylheptyl acetate
CID 175958030
5,5-dichloropentyl acetate
CID 57290861
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
22-acetyloxydocosanoic acid
CID 91481566
13-acetyloxytridecanoic acid
CID 10084643
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate
CID 58844153
[(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate
CID 147868255
6,8-dimethylnon-7-enyl acetate
CID 87610807

Frequently Asked Questions

What is the IUPAC name of [(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate?
The IUPAC name of [(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate (CID 10928450) is [(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate.
What is the SMILES notation for [(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate?
The canonical SMILES for [(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate is CC(=O)OCCCCCC[C@H](OC(C)=O)[C@H](CCCCCCCC(=O)Cl)OC(C)=O.
What is the InChIKey of [(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate?
The InChIKey is JPEZQMSDIRCZCZ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H37ClO7/c1-17(24)28-16-12-8-7-10-14-21(30-19(3)26)20(29-18(2)25)13-9-5-4-6-11-15-22(23)27/h20-21H,4-16H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of [(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate?
[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate has a molecular weight of 448.98 g/mol, XLogP of 4.86, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate is sourced from PubChem (CID 10928450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).