(2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one

C10H14O4 — CID 129205536

IUPAC(2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one
SMILESCCC[C@H]1CC(O)=C(C(C)=O)C(=O)O1
InChIInChI=1S/C10H14O4/c1-3-4-7-5-8(12)9(6(2)11)10(13)14-7/h7,12H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyDNFXUCPNLZRODD-ZETCQYMHSA-N
MW198.22 g/mol
LogP1.50
Rot. Bonds3

About (2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one

(2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one (PubChem CID 129205536) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one
PubChem CID129205536
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one
SMILESCCC[C@H]1CC(O)=C(C(C)=O)C(=O)O1
InChIInChI=1S/C10H14O4/c1-3-4-7-5-8(12)9(6(2)11)10(13)14-7/h7,12H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyDNFXUCPNLZRODD-ZETCQYMHSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one
CID 45083163
3-propyl-3,4-dihydroisochromen-1-one
CID 11116834
3-acetyl-4-hydroxy-2-propylcyclohex-3-en-1-one
CID 11008851
5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one
CID 71436491
(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
5-[[3-(dibenzylamino)phenyl]methyl]-4-hydroxy-2-propyl-2,3-dihydropyran-6-one
CID 145475533
3-methylidene-5-pentyloxolan-2-one
CID 10583238
2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
CID 101083387
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
4-dodecyloxetan-2-one
CID 90110174

Frequently Asked Questions

What is the IUPAC name of (2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one (CID 129205536) is (2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one is CCC[C@H]1CC(O)=C(C(C)=O)C(=O)O1.
What is the InChIKey of (2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one?
The InChIKey is DNFXUCPNLZRODD-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-4-7-5-8(12)9(6(2)11)10(13)14-7/h7,12H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one?
(2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one has a molecular weight of 198.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 129205536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).