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

C9H12O4 — CID 134882426

IUPAC[(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=COC[C@H]1C(C)=O
InChIInChI=1S/C9H12O4/c1-6(10)8-5-12-4-3-9(8)13-7(2)11/h3-4,8-9H,5H2,1-2H3/t8-,9+/m0/s1
InChIKeySHPLVRAPIRXWEY-DTWKUNHWSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds2

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

[(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 134882426) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID134882426
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=COC[C@H]1C(C)=O
InChIInChI=1S/C9H12O4/c1-6(10)8-5-12-4-3-9(8)13-7(2)11/h3-4,8-9H,5H2,1-2H3/t8-,9+/m0/s1
InChIKeySHPLVRAPIRXWEY-DTWKUNHWSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate (CID 134882426) is [(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)O[C@@H]1C=COC[C@H]1C(C)=O.
What is the InChIKey of [(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is SHPLVRAPIRXWEY-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)8-5-12-4-3-9(8)13-7(2)11/h3-4,8-9H,5H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of [(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate?
[(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 134882426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).