[(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate

C9H12O5 — CID 2734742

IUPAC[(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=COC[C@H]1OC(C)=O
InChIInChI=1S/C9H12O5/c1-6(10)13-8-3-4-12-5-9(8)14-7(2)11/h3-4,8-9H,5H2,1-2H3/t8-,9-/m1/s1
InChIKeyOWKCFBYWQGPLSJ-RKDXNWHRSA-N
MW200.19 g/mol
LogP0.39
Rot. Bonds2

About [(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate

[(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate (PubChem CID 2734742) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is [(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate
PubChem CID2734742
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name[(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=COC[C@H]1OC(C)=O
InChIInChI=1S/C9H12O5/c1-6(10)13-8-3-4-12-5-9(8)14-7(2)11/h3-4,8-9H,5H2,1-2H3/t8-,9-/m1/s1
InChIKeyOWKCFBYWQGPLSJ-RKDXNWHRSA-N
XLogP0.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 71484852
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434
(4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride
CID 158750793
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
(4-hydroxyoxolan-3-yl) acetate
CID 14785283
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2R,3R,4R)-3,4-diacetyloxy-(513C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 118855924

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate (CID 2734742) is [(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@@H]1C=COC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is OWKCFBYWQGPLSJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H12O5/c1-6(10)13-8-3-4-12-5-9(8)14-7(2)11/h3-4,8-9H,5H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of [(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate?
[(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 200.19 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 2734742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).