(2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one

C9H10O4 — CID 101176224

IUPAC(2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one
SMILESCOC#C[C@@]1(C)O[C@H](O)C=CC1=O
InChIInChI=1S/C9H10O4/c1-9(5-6-12-2)7(10)3-4-8(11)13-9/h3-4,8,11H,1-2H3/t8-,9+/m0/s1
InChIKeyJZETZLMJPUNQTP-DTWKUNHWSA-N
MW182.17 g/mol
LogP-0.17
Rot. Bonds

About (2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one

(2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one (PubChem CID 101176224) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one
PubChem CID101176224
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one
SMILESCOC#C[C@@]1(C)O[C@H](O)C=CC1=O
InChIInChI=1S/C9H10O4/c1-9(5-6-12-2)7(10)3-4-8(11)13-9/h3-4,8,11H,1-2H3/t8-,9+/m0/s1
InChIKeyJZETZLMJPUNQTP-DTWKUNHWSA-N
XLogP-0.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-6-[4-(4-chlorophenyl)phenyl]-2-hydroxy-6-methyl-2H-pyran-5-one
CID 125486270
6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 86215421
2-hydroxy-6,6-bis(pent-4-enyl)-2H-pyran-5-one
CID 101465605
(1R,5R,7R,8R)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
CID 102406005
6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one
CID 101465604
(2S)-2-hydroxy-2H-furan-5-one
CID 11073352
[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate
CID 166439758
4,6,6-trimethylcyclohex-2-en-1-one
CID 10920581
1-methyl-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 134966434
(4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one
CID 14566528
2,2-dimethyl-4H-1,3-dioxin-4-ol
CID 70466682
(7R,11R)-11-hydroxy-8-methoxy-4-methyl-9-oxatricyclo[5.2.2.04,8]undecan-5-one
CID 177461481

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one?
The IUPAC name of (2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one (CID 101176224) is (2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one is COC#C[C@@]1(C)O[C@H](O)C=CC1=O.
What is the InChIKey of (2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one?
The InChIKey is JZETZLMJPUNQTP-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H10O4/c1-9(5-6-12-2)7(10)3-4-8(11)13-9/h3-4,8,11H,1-2H3/t8-,9+/m0/s1.
What are the key properties of (2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one?
(2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one has a molecular weight of 182.17 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-hydroxy-6-(2-methoxyethynyl)-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 101176224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).