ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate

C9H12O5 — CID 56851491

IUPACethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC(O)C=CC1=O
InChIInChI=1S/C9H12O5/c1-2-13-9(12)5-7-6(10)3-4-8(11)14-7/h3-4,7-8,11H,2,5H2,1H3/t7-,8?/m0/s1
InChIKeyVRDUNVVTTTXWIM-JAMMHHFISA-N
MW200.19 g/mol
LogP-0.22
Rot. Bonds3

About ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate

ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate (PubChem CID 56851491) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate
PubChem CID56851491
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nameethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC(O)C=CC1=O
InChIInChI=1S/C9H12O5/c1-2-13-9(12)5-7-6(10)3-4-8(11)14-7/h3-4,7-8,11H,2,5H2,1H3/t7-,8?/m0/s1
InChIKeyVRDUNVVTTTXWIM-JAMMHHFISA-N
XLogP-0.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate?
The IUPAC name of ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate (CID 56851491) is ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate?
The canonical SMILES for ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate is CCOC(=O)C[C@@H]1OC(O)C=CC1=O.
What is the InChIKey of ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate?
The InChIKey is VRDUNVVTTTXWIM-JAMMHHFISA-N. The full InChI is InChI=1S/C9H12O5/c1-2-13-9(12)5-7-6(10)3-4-8(11)14-7/h3-4,7-8,11H,2,5H2,1H3/t7-,8?/m0/s1.
What are the key properties of ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate?
ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate has a molecular weight of 200.19 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]acetate is sourced from PubChem (CID 56851491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).