[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate

C14H24O8 — CID 175639897

IUPAC[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
SMILESCO[C@H]([C@H](OC(C)=O)[C@H](C)OC(C)=O)[C@@H](COC(C)=O)OC
InChIInChI=1S/C14H24O8/c1-8(21-10(3)16)13(22-11(4)17)14(19-6)12(18-5)7-20-9(2)15/h8,12-14H,7H2,1-6H3/t8-,12+,13+,14-/m0/s1
InChIKeyXXVCVYKMYLTPBL-IYMWITQMSA-N
MW320.34 g/mol
LogP0.46
Rot. Bonds9

About [(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate

[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate (PubChem CID 175639897) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
PubChem CID175639897
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
SMILESCO[C@H]([C@H](OC(C)=O)[C@H](C)OC(C)=O)[C@@H](COC(C)=O)OC
InChIInChI=1S/C14H24O8/c1-8(21-10(3)16)13(22-11(4)17)14(19-6)12(18-5)7-20-9(2)15/h8,12-14H,7H2,1-6H3/t8-,12+,13+,14-/m0/s1
InChIKeyXXVCVYKMYLTPBL-IYMWITQMSA-N
XLogP0.46
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
(2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate
CID 175460303
[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate
CID 15608108
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
[(2S,3R,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexyl] acetate
CID 14825854
(3,4-diacetyloxy-2-ethenoxypentyl) acetate
CID 123279901
(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
CID 539466
(2-acetamido-3,4,5-triacetyloxyhexyl) acetate
CID 558695
[(2R,3R,4R)-4,5-dihydroxy-2,3-dimethoxypentyl] acetate
CID 18642153
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate (CID 175639897) is [(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate is CO[C@H]([C@H](OC(C)=O)[C@H](C)OC(C)=O)[C@@H](COC(C)=O)OC.
What is the InChIKey of [(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate?
The InChIKey is XXVCVYKMYLTPBL-IYMWITQMSA-N. The full InChI is InChI=1S/C14H24O8/c1-8(21-10(3)16)13(22-11(4)17)14(19-6)12(18-5)7-20-9(2)15/h8,12-14H,7H2,1-6H3/t8-,12+,13+,14-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate?
[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate has a molecular weight of 320.34 g/mol, XLogP of 0.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate is sourced from PubChem (CID 175639897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).