[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate

C17H26O11 — CID 91751656

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
SMILESCOC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H26O11/c1-9(18)24-8-15(26-11(3)20)17(28-13(5)22)16(27-12(4)21)14(7-23-6)25-10(2)19/h14-17H,7-8H2,1-6H3/t14-,15+,16+,17+/m0/s1
InChIKeyOFLLMJLGIPARRK-YLFCFFPRSA-N
MW406.38 g/mol
LogP-0.08
Rot. Bonds11

About [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate

[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate (PubChem CID 91751656) has the molecular formula C17H26O11 and a molecular weight of 406.38 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
PubChem CID91751656
Molecular FormulaC17H26O11
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
SMILESCOC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H26O11/c1-9(18)24-8-15(26-11(3)20)17(28-13(5)22)16(27-12(4)21)14(7-23-6)25-10(2)19/h14-17H,7-8H2,1-6H3/t14-,15+,16+,17+/m0/s1
InChIKeyOFLLMJLGIPARRK-YLFCFFPRSA-N
XLogP-0.08
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
CID 539466
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R,5R)-3,4,5-triacetyloxy-2,6-bis(deuteriomethoxy)hexyl] acetate
CID 146681599
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
CID 163210243

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate (CID 91751656) is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate is COC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate?
The InChIKey is OFLLMJLGIPARRK-YLFCFFPRSA-N. The full InChI is InChI=1S/C17H26O11/c1-9(18)24-8-15(26-11(3)20)17(28-13(5)22)16(27-12(4)21)14(7-23-6)25-10(2)19/h14-17H,7-8H2,1-6H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate?
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate has a molecular weight of 406.38 g/mol, XLogP of -0.08, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate is sourced from PubChem (CID 91751656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).