Ascopyrone P
(2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one
Molecular Identity
Ascopyrone P
(2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one
PubChem CID: 9920413
Ascopyrone P is a 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6. It is an anhydrohexose and a deoxyketohexose. It is a conjugate acid of an ascopyrone P(1-).
2D Structure
Properties
C6H8O4
Molecular Formula
144.12
Molecular Weight
g/mol
144.0423
Exact Mass
Da
-0.8
XLogP
Drug-like (Lipinski: < 5)
66.8
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
173
Complexity
SMILES
Canonical SMILES
SMILES: C1C(OC=C(C1=O)O)COIsomeric SMILES
SMILES: C1[C@H](OC=C(C1=O)O)COSynonyms(17)
ascopyrone P1,5-anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose68732-99-0CHEBI:50071DTXSID70432778RefChem:114468DTXCID80383606(2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydro-4H-pyran-4-oneAPP5-Hydroxy-2-(hydroxymethyl)-2H-pyran-4(3H)-oneSCHEMBL6283345ZXCYXCIWKAILMP-BYPYZUCNSA-NC19826Q27121888(2S)-5-hydroxy-2-(hydroxymethyl)-2H-pyran-4(3H)-one
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ascopyrone P
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