(2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one

C12H16O2 — CID 139322380

IUPAC(2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one
SMILESC=C/C(C)=C/C[C@H]1C=CC(=O)[C@@H](C)O1
InChIInChI=1S/C12H16O2/c1-4-9(2)5-6-11-7-8-12(13)10(3)14-11/h4-5,7-8,10-11H,1,6H2,2-3H3/b9-5+/t10-,11+/m1/s1
InChIKeySGMUQVBPXDIAQY-DTGHLQKHSA-N
MW192.26 g/mol
LogP2.42
Rot. Bonds3

About (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one

(2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one (PubChem CID 139322380) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one
PubChem CID139322380
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one
SMILESC=C/C(C)=C/C[C@H]1C=CC(=O)[C@@H](C)O1
InChIInChI=1S/C12H16O2/c1-4-9(2)5-6-11-7-8-12(13)10(3)14-11/h4-5,7-8,10-11H,1,6H2,2-3H3/b9-5+/t10-,11+/m1/s1
InChIKeySGMUQVBPXDIAQY-DTGHLQKHSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one?
The IUPAC name of (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one (CID 139322380) is (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one is C=C/C(C)=C/C[C@H]1C=CC(=O)[C@@H](C)O1.
What is the InChIKey of (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one?
The InChIKey is SGMUQVBPXDIAQY-DTGHLQKHSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-9(2)5-6-11-7-8-12(13)10(3)14-11/h4-5,7-8,10-11H,1,6H2,2-3H3/b9-5+/t10-,11+/m1/s1.
What are the key properties of (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one?
(2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one has a molecular weight of 192.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one is sourced from PubChem (CID 139322380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).