(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate

C14H22O9 — CID 89196523

IUPAC(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
SMILESCC(=O)OC(C)C(OC(C)=O)C(OC(C)=O)C(CO)OC(C)=O
InChIInChI=1S/C14H22O9/c1-7(20-8(2)16)13(22-10(4)18)14(23-11(5)19)12(6-15)21-9(3)17/h7,12-15H,6H2,1-5H3
InChIKeyQIEVCJAHELLNFE-UHFFFAOYSA-N
MW334.32 g/mol
LogP-0.27
Rot. Bonds8

About (3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate

(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate (PubChem CID 89196523) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
PubChem CID89196523
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
SMILESCC(=O)OC(C)C(OC(C)=O)C(OC(C)=O)C(CO)OC(C)=O
InChIInChI=1S/C14H22O9/c1-7(20-8(2)16)13(22-10(4)18)14(23-11(5)19)12(6-15)21-9(3)17/h7,12-15H,6H2,1-5H3
InChIKeyQIEVCJAHELLNFE-UHFFFAOYSA-N
XLogP-0.27
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3S,4R,5S)-3-acetyloxy-1,4,5,6-tetrahydroxyhexan-2-yl] acetate
CID 102116238
(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate
CID 123368932
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate
CID 22852311
[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
CID 175639897
[(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate
CID 87557307
[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate
CID 25259225
[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate (CID 89196523) is (3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate is CC(=O)OC(C)C(OC(C)=O)C(OC(C)=O)C(CO)OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate?
The InChIKey is QIEVCJAHELLNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9/c1-7(20-8(2)16)13(22-10(4)18)14(23-11(5)19)12(6-15)21-9(3)17/h7,12-15H,6H2,1-5H3.
What are the key properties of (3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate?
(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate has a molecular weight of 334.32 g/mol, XLogP of -0.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate is sourced from PubChem (CID 89196523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).