(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate

C13H22O5 — CID 70208070

IUPAC(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(C)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C13H22O5/c1-7-8(2)13(18-11(5)15)12(17-9(7)3)6-16-10(4)14/h7-9,12-13H,6H2,1-5H3
InChIKeyYTVMKSVEXFBYJS-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.54
Rot. Bonds3

About (3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate

(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate (PubChem CID 70208070) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
PubChem CID70208070
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(C)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C13H22O5/c1-7-8(2)13(18-11(5)15)12(17-9(7)3)6-16-10(4)14/h7-9,12-13H,6H2,1-5H3
InChIKeyYTVMKSVEXFBYJS-UHFFFAOYSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(6S)-5-acetamido-3-acetyloxy-4,6-dimethyloxan-2-yl]methyl acetate;ethane
CID 160503920
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
CID 58919166
[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
CID 155462846
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
CID 134350670
(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate
CID 59701764
[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 126550256

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate (CID 70208070) is (3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(C)C(C)C(C)C1OC(C)=O.
What is the InChIKey of (3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate?
The InChIKey is YTVMKSVEXFBYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-7-8(2)13(18-11(5)15)12(17-9(7)3)6-16-10(4)14/h7-9,12-13H,6H2,1-5H3.
What are the key properties of (3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate?
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate has a molecular weight of 258.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate is sourced from PubChem (CID 70208070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).