(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one

C10H14O3 — CID 45139862

IUPAC(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one
SMILESC=C[C@H](C)[C@@H]1OC(C)(O)C=CC1=O
InChIInChI=1S/C10H14O3/c1-4-7(2)9-8(11)5-6-10(3,12)13-9/h4-7,9,12H,1H2,2-3H3/t7-,9-,10?/m0/s1
InChIKeyFCUDRAOCHYVKPG-OKKRDJTBSA-N
MW182.22 g/mol
LogP1.04
Rot. Bonds2

About (2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one

(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one (PubChem CID 45139862) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one
PubChem CID45139862
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one
SMILESC=C[C@H](C)[C@@H]1OC(C)(O)C=CC1=O
InChIInChI=1S/C10H14O3/c1-4-7(2)9-8(11)5-6-10(3,12)13-9/h4-7,9,12H,1H2,2-3H3/t7-,9-,10?/m0/s1
InChIKeyFCUDRAOCHYVKPG-OKKRDJTBSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.04
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

2-Ethyl-6-hydroxy-2H-pyran-3(6H)-one
CID 337011
6-hydroxy-2,6-dimethyl-2H-pyran-3(6H)-one
CID 11040796
2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
6-Hydroxy-2,2,6-trimethyl-2H-pyran-3(6H)-one
CID 11126499
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)-6-ethyl-2-hydroxy-2H-pyran-5-one
CID 13011778
(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
(6R)-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one
CID 45083084
(2R)-6-hydroxy-6-methyl-2-(2-methylbut-3-en-2-yl)pyran-3-one
CID 45139863
2-hydroxy-6-prop-2-enyl-2H-pyran-5-one
CID 71439059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one?
The IUPAC name of (2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one (CID 45139862) is (2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one.
What is the SMILES notation for (2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one?
The canonical SMILES for (2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one is C=C[C@H](C)[C@@H]1OC(C)(O)C=CC1=O.
What is the InChIKey of (2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one?
The InChIKey is FCUDRAOCHYVKPG-OKKRDJTBSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-7(2)9-8(11)5-6-10(3,12)13-9/h4-7,9,12H,1H2,2-3H3/t7-,9-,10?/m0/s1.
What are the key properties of (2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one?
(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one has a molecular weight of 182.22 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one is sourced from PubChem (CID 45139862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).