[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate

C14H19ClO9 — CID 140545147

IUPAC[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](CCl)OC(C)=O)[C@@H](C=O)OC(C)=O
InChIInChI=1S/C14H19ClO9/c1-7(17)21-11(5-15)13(23-9(3)19)14(24-10(4)20)12(6-16)22-8(2)18/h6,11-14H,5H2,1-4H3/t11-,12+,13+,14-/m0/s1
InChIKeyDCONQCVLFVNDLG-DGAVXFQQSA-N
MW366.75 g/mol
LogP0.15
Rot. Bonds9

About [(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate

[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate (PubChem CID 140545147) has the molecular formula C14H19ClO9 and a molecular weight of 366.75 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
PubChem CID140545147
Molecular FormulaC14H19ClO9
Molecular Weight366.75 g/mol
Exact Mass366.07
IUPAC Name[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](CCl)OC(C)=O)[C@@H](C=O)OC(C)=O
InChIInChI=1S/C14H19ClO9/c1-7(17)21-11(5-15)13(23-9(3)19)14(24-10(4)20)12(6-16)22-8(2)18/h6,11-14H,5H2,1-4H3/t11-,12+,13+,14-/m0/s1
InChIKeyDCONQCVLFVNDLG-DGAVXFQQSA-N
XLogP0.15
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate
CID 87127134
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate
CID 87333983
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate
CID 22852311
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate
CID 22295124
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
CID 87625339
[(2S)-1-chloro-3-oxopropan-2-yl] acetate
CID 87405340
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate (CID 140545147) is [(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate is CC(=O)O[C@H]([C@H](OC(C)=O)[C@H](CCl)OC(C)=O)[C@@H](C=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate?
The InChIKey is DCONQCVLFVNDLG-DGAVXFQQSA-N. The full InChI is InChI=1S/C14H19ClO9/c1-7(17)21-11(5-15)13(23-9(3)19)14(24-10(4)20)12(6-16)22-8(2)18/h6,11-14H,5H2,1-4H3/t11-,12+,13+,14-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate?
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate has a molecular weight of 366.75 g/mol, XLogP of 0.15, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate is sourced from PubChem (CID 140545147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).