[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate

C10H16O5 — CID 153365049

IUPAC[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C10H16O5/c1-6-10(15-8(3)12)4-9(5-13-6)14-7(2)11/h6,9-10H,4-5H2,1-3H3/t6-,9+,10+/m0/s1
InChIKeyBNNSURXMHJYYHG-WQGWLQIFSA-N
MW216.23 g/mol
LogP0.66
Rot. Bonds2

About [(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate

[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate (PubChem CID 153365049) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is [(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
PubChem CID153365049
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C10H16O5/c1-6-10(15-8(3)12)4-9(5-13-6)14-7(2)11/h6,9-10H,4-5H2,1-3H3/t6-,9+,10+/m0/s1
InChIKeyBNNSURXMHJYYHG-WQGWLQIFSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate
CID 170946949
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate
CID 11106722
[5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate
CID 175750085
[acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate
CID 126732431
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2R,3S,4R)-4-hydroxy-2-methyloxolan-3-yl] acetate
CID 56963742
(5-acetyloxy-6-methoxy-2-methyloxan-3-yl) acetate
CID 538720
[(2S,3S,4S,5S)-4,5-dimethoxy-2-methyloxan-3-yl] acetate
CID 101103796
(3-methyl-2,2-dioxooxathiolan-4-yl) acetate
CID 90002753

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate (CID 153365049) is [(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate is CC(=O)O[C@H]1CO[C@@H](C)[C@H](OC(C)=O)C1.
What is the InChIKey of [(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate?
The InChIKey is BNNSURXMHJYYHG-WQGWLQIFSA-N. The full InChI is InChI=1S/C10H16O5/c1-6-10(15-8(3)12)4-9(5-13-6)14-7(2)11/h6,9-10H,4-5H2,1-3H3/t6-,9+,10+/m0/s1.
What are the key properties of [(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate?
[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate has a molecular weight of 216.23 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 153365049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).