ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate

C9H14O5 — CID 122206730

IUPACethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate
SMILESCCOC(=O)[C@H](O)[C@@H]1COCCC1=O
InChIInChI=1S/C9H14O5/c1-2-14-9(12)8(11)6-5-13-4-3-7(6)10/h6,8,11H,2-5H2,1H3/t6-,8-/m1/s1
InChIKeyIPKBLDPQLNETEN-HTRCEHHLSA-N
MW202.21 g/mol
LogP-0.48
Rot. Bonds3

About ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate

ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate (PubChem CID 122206730) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate
PubChem CID122206730
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Nameethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate
SMILESCCOC(=O)[C@H](O)[C@@H]1COCCC1=O
InChIInChI=1S/C9H14O5/c1-2-14-9(12)8(11)6-5-13-4-3-7(6)10/h6,8,11H,2-5H2,1H3/t6-,8-/m1/s1
InChIKeyIPKBLDPQLNETEN-HTRCEHHLSA-N
XLogP-0.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate?
The IUPAC name of ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate (CID 122206730) is ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate?
The canonical SMILES for ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate is CCOC(=O)[C@H](O)[C@@H]1COCCC1=O.
What is the InChIKey of ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate?
The InChIKey is IPKBLDPQLNETEN-HTRCEHHLSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-14-9(12)8(11)6-5-13-4-3-7(6)10/h6,8,11H,2-5H2,1H3/t6-,8-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate?
ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate has a molecular weight of 202.21 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate is sourced from PubChem (CID 122206730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).