[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate

C14H22O8 — CID 91758706

IUPAC[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
SMILESCC(=O)OC[C@H](CC[C@@H](COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C14H22O8/c1-9(15)19-7-13(21-11(3)17)5-6-14(22-12(4)18)8-20-10(2)16/h13-14H,5-8H2,1-4H3/t13-,14-/m0/s1
InChIKeyDBXFLMTVXJZKJR-KBPBESRZSA-N
MW318.32 g/mol
LogP0.76
Rot. Bonds9

About [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate

[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate (PubChem CID 91758706) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
PubChem CID91758706
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
SMILESCC(=O)OC[C@H](CC[C@@H](COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C14H22O8/c1-9(15)19-7-13(21-11(3)17)5-6-14(22-12(4)18)8-20-10(2)16/h13-14H,5-8H2,1-4H3/t13-,14-/m0/s1
InChIKeyDBXFLMTVXJZKJR-KBPBESRZSA-N
XLogP0.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-acetyloxy-5-bromopentyl) acetate
CID 72961243
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
(2-acetyloxy-6-hydroxyhexyl) acetate
CID 12014749
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 159434114
[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate
CID 118586406
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 87468403
methyl (2R,4R)-2,4,5-triacetyloxypentanoate
CID 11119804

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate?
The IUPAC name of [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate (CID 91758706) is [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate.
What is the SMILES notation for [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate?
The canonical SMILES for [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate is CC(=O)OC[C@H](CC[C@@H](COC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate?
The InChIKey is DBXFLMTVXJZKJR-KBPBESRZSA-N. The full InChI is InChI=1S/C14H22O8/c1-9(15)19-7-13(21-11(3)17)5-6-14(22-12(4)18)8-20-10(2)16/h13-14H,5-8H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate?
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate has a molecular weight of 318.32 g/mol, XLogP of 0.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2,5,6-triacetyloxyhexyl] acetate is sourced from PubChem (CID 91758706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).