[(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate

C10H12O5 — CID 21309563

IUPAC[(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H]1O[C@H]1C
InChIInChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7+,9+,10-/m0/s1
InChIKeySPKNARKFCOPTSY-MMBFECLISA-N
MW212.20 g/mol
LogP0.19
Rot. Bonds2

About [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate

[(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 21309563) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID21309563
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name[(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H]1O[C@H]1C
InChIInChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7+,9+,10-/m0/s1
InChIKeySPKNARKFCOPTSY-MMBFECLISA-N
XLogP0.19
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 21309563) is [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate is CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H]1O[C@H]1C.
What is the InChIKey of [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is SPKNARKFCOPTSY-MMBFECLISA-N. The full InChI is InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7+,9+,10-/m0/s1.
What are the key properties of [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 212.20 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 21309563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).