6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one

C14H20O4 — CID 132535200

IUPAC6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILESCC[C@H](/C=C/c1oc(=O)c(C)c(OC)c1C)CO
InChIInChI=1S/C14H20O4/c1-5-11(8-15)6-7-12-9(2)13(17-4)10(3)14(16)18-12/h6-7,11,15H,5,8H2,1-4H3/b7-6+/t11-/m1/s1
InChIKeyCSBBNRUVTGKGBP-XUIVZRPNSA-N
MW252.31 g/mol
LogP2.30
Rot. Bonds5

About 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one

6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one (PubChem CID 132535200) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
PubChem CID132535200
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILESCC[C@H](/C=C/c1oc(=O)c(C)c(OC)c1C)CO
InChIInChI=1S/C14H20O4/c1-5-11(8-15)6-7-12-9(2)13(17-4)10(3)14(16)18-12/h6-7,11,15H,5,8H2,1-4H3/b7-6+/t11-/m1/s1
InChIKeyCSBBNRUVTGKGBP-XUIVZRPNSA-N
XLogP2.30
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-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 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one (CID 132535200) is 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one is CC[C@H](/C=C/c1oc(=O)c(C)c(OC)c1C)CO.
What is the InChIKey of 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
The InChIKey is CSBBNRUVTGKGBP-XUIVZRPNSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-11(8-15)6-7-12-9(2)13(17-4)10(3)14(16)18-12/h6-7,11,15H,5,8H2,1-4H3/b7-6+/t11-/m1/s1.
What are the key properties of 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one has a molecular weight of 252.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E,3R)-3-(hydroxymethyl)pent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 132535200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).