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

C15H22O9 — CID 129237494

IUPAC(2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate
SMILESCC(=O)OCC1C(OC(C)=O)C(C)OC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O9/c1-7-13(22-9(3)17)12(6-20-8(2)16)14(23-10(4)18)15(21-7)24-11(5)19/h7,12-15H,6H2,1-5H3
InChIKeyRSVUTYNJBWDTPU-UHFFFAOYSA-N
MW346.33 g/mol
LogP0.34
Rot. Bonds5

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

(2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate (PubChem CID 129237494) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is (2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate.

Molecular Properties

Compound Name(2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate
PubChem CID129237494
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name(2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate
SMILESCC(=O)OCC1C(OC(C)=O)C(C)OC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O9/c1-7-13(22-9(3)17)12(6-20-8(2)16)14(23-10(4)18)15(21-7)24-11(5)19/h7,12-15H,6H2,1-5H3
InChIKeyRSVUTYNJBWDTPU-UHFFFAOYSA-N
XLogP0.34
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.34
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

[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 12775671
[(2R,3R,4S,5R,6R)-4,6-diacetyloxy-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 102464617
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11157859
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323

Frequently Asked Questions

What is the IUPAC name of (2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate?
The IUPAC name of (2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate (CID 129237494) is (2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate.
What is the SMILES notation for (2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate?
The canonical SMILES for (2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate is CC(=O)OCC1C(OC(C)=O)C(C)OC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate?
The InChIKey is RSVUTYNJBWDTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O9/c1-7-13(22-9(3)17)12(6-20-8(2)16)14(23-10(4)18)15(21-7)24-11(5)19/h7,12-15H,6H2,1-5H3.
What are the key properties of (2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate?
(2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate has a molecular weight of 346.33 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate is sourced from PubChem (CID 129237494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).