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

C12H16O6 — CID 134896319

IUPAC[(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@H]1C(C)=O
InChIInChI=1S/C12H16O6/c1-7(13)12-10(18-9(3)15)4-5-16-11(12)6-17-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyGGFASJYYELZJQR-IJLUTSLNSA-N
MW256.25 g/mol
LogP0.60
Rot. Bonds4

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

[(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134896319) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134896319
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@H]1C(C)=O
InChIInChI=1S/C12H16O6/c1-7(13)12-10(18-9(3)15)4-5-16-11(12)6-17-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyGGFASJYYELZJQR-IJLUTSLNSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 134896319) is [(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@H]1C(C)=O.
What is the InChIKey of [(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is GGFASJYYELZJQR-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(13)12-10(18-9(3)15)4-5-16-11(12)6-17-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12-/m1/s1.
What are the key properties of [(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 256.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3-acetyl-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134896319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).