[(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate

C13H20O5 — CID 162980896

IUPAC[(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@@H]1CC(OC)=CC(=O)O1
InChIInChI=1S/C13H20O5/c1-4-5-6-11(17-9(2)14)12-7-10(16-3)8-13(15)18-12/h8,11-12H,4-7H2,1-3H3/t11-,12-/m0/s1
InChIKeyPIOXYMMMYNJVQY-RYUDHWBXSA-N
MW256.30 g/mol
LogP1.95
Rot. Bonds6

About [(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate

[(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate (PubChem CID 162980896) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate
PubChem CID162980896
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@@H]1CC(OC)=CC(=O)O1
InChIInChI=1S/C13H20O5/c1-4-5-6-11(17-9(2)14)12-7-10(16-3)8-13(15)18-12/h8,11-12H,4-7H2,1-3H3/t11-,12-/m0/s1
InChIKeyPIOXYMMMYNJVQY-RYUDHWBXSA-N
XLogP1.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate?
The IUPAC name of [(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate (CID 162980896) is [(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate?
The canonical SMILES for [(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate is CCCC[C@H](OC(C)=O)[C@@H]1CC(OC)=CC(=O)O1.
What is the InChIKey of [(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate?
The InChIKey is PIOXYMMMYNJVQY-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-5-6-11(17-9(2)14)12-7-10(16-3)8-13(15)18-12/h8,11-12H,4-7H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of [(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate?
[(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate has a molecular weight of 256.30 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]pentyl] acetate is sourced from PubChem (CID 162980896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).