(6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one

C9H12O3 — CID 130629345

IUPAC(6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one
SMILESC=CCC[C@@H]1OC(O)C=CC1=O
InChIInChI=1S/C9H12O3/c1-2-3-4-8-7(10)5-6-9(11)12-8/h2,5-6,8-9,11H,1,3-4H2/t8-,9?/m0/s1
InChIKeyUKIDJYWKJZKXGP-IENPIDJESA-N
MW168.19 g/mol
LogP0.80
Rot. Bonds3

About (6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one

(6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one (PubChem CID 130629345) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one.

Molecular Properties

Compound Name(6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one
PubChem CID130629345
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one
SMILESC=CCC[C@@H]1OC(O)C=CC1=O
InChIInChI=1S/C9H12O3/c1-2-3-4-8-7(10)5-6-9(11)12-8/h2,5-6,8-9,11H,1,3-4H2/t8-,9?/m0/s1
InChIKeyUKIDJYWKJZKXGP-IENPIDJESA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyran-3(6H)-one, 2-ethyl-6-methoxy-
CID 332602
2-Ethyl-6-hydroxy-2H-pyran-3(6H)-one
CID 337011
6-Hydroxy-2-methyl-2H-pyran-3(6H)-one
CID 13011787
2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
L-aculose
CID 71407800
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
2-hydroxy-4,6-dimethyl-2H-pyran-5-one
CID 135035537
6-hexyl-2-hydroxy-2H-pyran-5-one
CID 10798022
Ctk0I7202
CID 11029859
(6S)-6-ethyl-2-hydroxy-2H-pyran-5-one
CID 13011778
(6S)-2-hydroxy-6-methyl-2H-pyran-5-one
CID 13011788
(6S)-2-hydroxy-6-pentyl-2H-pyran-5-one
CID 14041215

Frequently Asked Questions

What is the IUPAC name of (6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one?
The IUPAC name of (6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one (CID 130629345) is (6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one.
What is the SMILES notation for (6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one?
The canonical SMILES for (6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one is C=CCC[C@@H]1OC(O)C=CC1=O.
What is the InChIKey of (6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one?
The InChIKey is UKIDJYWKJZKXGP-IENPIDJESA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-4-8-7(10)5-6-9(11)12-8/h2,5-6,8-9,11H,1,3-4H2/t8-,9?/m0/s1.
What are the key properties of (6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one?
(6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one has a molecular weight of 168.19 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one is sourced from PubChem (CID 130629345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).