(2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one

C12H18O3 — CID 11974422

IUPAC(2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one
SMILESC=CCC[C@@]1(O)C=CC(=O)[C@@H](C(C)C)O1
InChIInChI=1S/C12H18O3/c1-4-5-7-12(14)8-6-10(13)11(15-12)9(2)3/h4,6,8-9,11,14H,1,5,7H2,2-3H3/t11-,12+/m1/s1
InChIKeyWFQDIPBNQFVPSG-NEPJUHHUSA-N
MW210.27 g/mol
LogP1.82
Rot. Bonds4

About (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one

(2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one (PubChem CID 11974422) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one.

Molecular Properties

Compound Name(2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one
PubChem CID11974422
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one
SMILESC=CCC[C@@]1(O)C=CC(=O)[C@@H](C(C)C)O1
InChIInChI=1S/C12H18O3/c1-4-5-7-12(14)8-6-10(13)11(15-12)9(2)3/h4,6,8-9,11,14H,1,5,7H2,2-3H3/t11-,12+/m1/s1
InChIKeyWFQDIPBNQFVPSG-NEPJUHHUSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one with MolForge

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Related Compounds

2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate
CID 57337798
6-Hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 11194577
(2R,6S)-6-hydroxy-2-propan-2-yl-6-prop-2-enylpyran-3-one
CID 11975691
(6S)-2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041218
2-tert-Butyl-6-hydroxy-2H-pyran-3(6H)-one
CID 14041220
(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one
CID 45139862
(2R)-6-hydroxy-6-methyl-2-(2-methylbut-3-en-2-yl)pyran-3-one
CID 45139863
2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one
CID 130036311
(2R)-6-hydroxy-6-methyl-2-prop-2-enylpyran-3-one
CID 130623308
2,6-Diethyl-6-hydroxy-2-methylpyran-3-one
CID 134860262
(2R)-5-acetyl-6-hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 134860607

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one?
The IUPAC name of (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one (CID 11974422) is (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one.
What is the SMILES notation for (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one?
The canonical SMILES for (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one is C=CCC[C@@]1(O)C=CC(=O)[C@@H](C(C)C)O1.
What is the InChIKey of (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one?
The InChIKey is WFQDIPBNQFVPSG-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-7-12(14)8-6-10(13)11(15-12)9(2)3/h4,6,8-9,11,14H,1,5,7H2,2-3H3/t11-,12+/m1/s1.
What are the key properties of (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one?
(2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one has a molecular weight of 210.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-but-3-enyl-6-hydroxy-2-propan-2-ylpyran-3-one is sourced from PubChem (CID 11974422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).