(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate

C15H26O9 — CID 538776

IUPAC(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
SMILESCOC(COC(C)=O)C(OC)C(OC)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C15H26O9/c1-9(16)22-7-12(19-4)14(20-5)15(21-6)13(24-11(3)18)8-23-10(2)17/h12-15H,7-8H2,1-6H3
InChIKeyRUAAXNGDIMCTCD-UHFFFAOYSA-N
MW350.36 g/mol
LogP0.09
Rot. Bonds11

About (5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate

(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate (PubChem CID 538776) has the molecular formula C15H26O9 and a molecular weight of 350.36 g/mol. Its IUPAC name is (5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate.

Molecular Properties

Compound Name(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
PubChem CID538776
Molecular FormulaC15H26O9
Molecular Weight350.36 g/mol
Exact Mass350.16
IUPAC Name(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
SMILESCOC(COC(C)=O)C(OC)C(OC)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C15H26O9/c1-9(16)22-7-12(19-4)14(20-5)15(21-6)13(24-11(3)18)8-23-10(2)17/h12-15H,7-8H2,1-6H3
InChIKeyRUAAXNGDIMCTCD-UHFFFAOYSA-N
XLogP0.09
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
(2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate
CID 175460303
[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
CID 175639897
[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate
CID 15608108
[(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
[(2S,3R,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexyl] acetate
CID 14825854
[(2R,3R,4S,5S)-5-acetyloxy-1-deuterio-2,3,4,6-tetramethoxyhexyl] acetate
CID 24745070
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R)-4,5-dihydroxy-2,3-dimethoxypentyl] acetate
CID 18642153
[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate
CID 163075539
[(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 (5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate?
The IUPAC name of (5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate (CID 538776) is (5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate.
What is the SMILES notation for (5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate?
The canonical SMILES for (5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate is COC(COC(C)=O)C(OC)C(OC)C(COC(C)=O)OC(C)=O.
What is the InChIKey of (5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate?
The InChIKey is RUAAXNGDIMCTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O9/c1-9(16)22-7-12(19-4)14(20-5)15(21-6)13(24-11(3)18)8-23-10(2)17/h12-15H,7-8H2,1-6H3.
What are the key properties of (5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate?
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate has a molecular weight of 350.36 g/mol, XLogP of 0.09, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate is sourced from PubChem (CID 538776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).