(2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one

C14H22O3 — CID 11975719

IUPAC(2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one
SMILESC=CCCCC[C@@]1(O)C=CC(=O)[C@@H](C(C)C)O1
InChIInChI=1S/C14H22O3/c1-4-5-6-7-9-14(16)10-8-12(15)13(17-14)11(2)3/h4,8,10-11,13,16H,1,5-7,9H2,2-3H3/t13-,14+/m1/s1
InChIKeyKCWFKVXXFRPRJV-KGLIPLIRSA-N
MW238.33 g/mol
LogP2.60
Rot. Bonds6

About (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one

(2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one (PubChem CID 11975719) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one.

Molecular Properties

Compound Name(2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one
PubChem CID11975719
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one
SMILESC=CCCCC[C@@]1(O)C=CC(=O)[C@@H](C(C)C)O1
InChIInChI=1S/C14H22O3/c1-4-5-6-7-9-14(16)10-8-12(15)13(17-14)11(2)3/h4,8,10-11,13,16H,1,5-7,9H2,2-3H3/t13-,14+/m1/s1
InChIKeyKCWFKVXXFRPRJV-KGLIPLIRSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
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
(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)-5-acetyl-6-hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 134860607
6-Butyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058375
6-Hydroxy-6-methyl-2-(2-methylpropyl)pyran-3-one
CID 164676822
2-dodecoxy-6-propan-2-yl-2H-pyran-5-one
CID 13195913
6-cetyloxy-2-isopropyl-2H-pyran-3(6H)-one
CID 13392722

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one?
The IUPAC name of (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one (CID 11975719) is (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one.
What is the SMILES notation for (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one?
The canonical SMILES for (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one is C=CCCCC[C@@]1(O)C=CC(=O)[C@@H](C(C)C)O1.
What is the InChIKey of (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one?
The InChIKey is KCWFKVXXFRPRJV-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-7-9-14(16)10-8-12(15)13(17-14)11(2)3/h4,8,10-11,13,16H,1,5-7,9H2,2-3H3/t13-,14+/m1/s1.
What are the key properties of (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one?
(2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one is sourced from PubChem (CID 11975719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).