[3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate

C18H28O9 — CID 58743771

IUPAC[3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(CC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H28O9/c1-9(2)7-14-16(24-11(4)20)18(26-13(6)22)17(25-12(5)21)15(27-14)8-23-10(3)19/h9,14-18H,7-8H2,1-6H3
InChIKeyJTQJFPTUJRWBGB-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.16
Rot. Bonds7

About [3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate (PubChem CID 58743771) has the molecular formula C18H28O9 and a molecular weight of 388.41 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
PubChem CID58743771
Molecular FormulaC18H28O9
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Name[3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(CC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H28O9/c1-9(2)7-14-16(24-11(4)20)18(26-13(6)22)17(25-12(5)21)15(27-14)8-23-10(3)19/h9,14-18H,7-8H2,1-6H3
InChIKeyJTQJFPTUJRWBGB-UHFFFAOYSA-N
XLogP1.16
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.16
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

[(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate
CID 11058920
[(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate
CID 135018399
(3,4-Diacetyloxy-5-fluoro-6-propan-2-yloxan-2-yl)methyl acetate
CID 156848823
[(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate
CID 166789575
[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
CID 166912396
(4-Acetyloxy-2-ethyl-5-fluoro-6-propan-2-yloxan-3-yl) acetate
CID 170261293
[(2S)-2-acetyloxy-3-[(3S)-4-acetyloxy-5-fluoro-3-methyloxan-2-yl]propyl] acetate
CID 173935624
[(2S,3R,4S,6S)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 21592707
[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
CID 91063704
[(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 101344740
2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate
CID 134835974
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate
CID 134938312

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate (CID 58743771) is [3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(CC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate?
The InChIKey is JTQJFPTUJRWBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O9/c1-9(2)7-14-16(24-11(4)20)18(26-13(6)22)17(25-12(5)21)15(27-14)8-23-10(3)19/h9,14-18H,7-8H2,1-6H3.
What are the key properties of [3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate has a molecular weight of 388.41 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 58743771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).