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

C9H14O3 — CID 70451068

IUPAC[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@H]1C=CO[C@@H](C)[C@H]1C
InChIInChI=1S/C9H14O3/c1-6-7(2)11-5-4-9(6)12-8(3)10/h4-7,9H,1-3H3/t6-,7+,9+/m1/s1
InChIKeyCKARRMGSWJCFMH-FJXKBIBVSA-N
MW170.21 g/mol
LogP1.49
Rot. Bonds1

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

[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 70451068) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID70451068
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@H]1C=CO[C@@H](C)[C@H]1C
InChIInChI=1S/C9H14O3/c1-6-7(2)11-5-4-9(6)12-8(3)10/h4-7,9H,1-3H3/t6-,7+,9+/m1/s1
InChIKeyCKARRMGSWJCFMH-FJXKBIBVSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate (CID 70451068) is [(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)O[C@H]1C=CO[C@@H](C)[C@H]1C.
What is the InChIKey of [(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is CKARRMGSWJCFMH-FJXKBIBVSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-7(2)11-5-4-9(6)12-8(3)10/h4-7,9H,1-3H3/t6-,7+,9+/m1/s1.
What are the key properties of [(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate?
[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 70451068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).