(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate

C16H20O6 — CID 167200917

IUPAC(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
SMILESCOC1C(COC(=O)c2ccccc2)OC(C)C1OC(C)=O
InChIInChI=1S/C16H20O6/c1-10-14(22-11(2)17)15(19-3)13(21-10)9-20-16(18)12-7-5-4-6-8-12/h4-8,10,13-15H,9H2,1-3H3
InChIKeyLJSAAKZTTSOVJO-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.58
Rot. Bonds5

About (4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate

(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate (PubChem CID 167200917) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
PubChem CID167200917
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
SMILESCOC1C(COC(=O)c2ccccc2)OC(C)C1OC(C)=O
InChIInChI=1S/C16H20O6/c1-10-14(22-11(2)17)15(19-3)13(21-10)9-20-16(18)12-7-5-4-6-8-12/h4-8,10,13-15H,9H2,1-3H3
InChIKeyLJSAAKZTTSOVJO-UHFFFAOYSA-N
XLogP1.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
CID 58919166
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
CID 130233330
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate?
The IUPAC name of (4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate (CID 167200917) is (4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate.
What is the SMILES notation for (4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate?
The canonical SMILES for (4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate is COC1C(COC(=O)c2ccccc2)OC(C)C1OC(C)=O.
What is the InChIKey of (4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate?
The InChIKey is LJSAAKZTTSOVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-10-14(22-11(2)17)15(19-3)13(21-10)9-20-16(18)12-7-5-4-6-8-12/h4-8,10,13-15H,9H2,1-3H3.
What are the key properties of (4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate?
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate has a molecular weight of 308.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate is sourced from PubChem (CID 167200917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).