(3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione

C9H12O4 — CID 162625158

IUPAC(3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione
SMILESCCCC1=C(C)C(=O)OC(=O)[C@H]1O
InChIInChI=1S/C9H12O4/c1-3-4-6-5(2)8(11)13-9(12)7(6)10/h7,10H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyWPZGSVCMSVLUAQ-ZETCQYMHSA-N
MW184.19 g/mol
LogP0.55
Rot. Bonds2

About (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione

(3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione (PubChem CID 162625158) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione.

Molecular Properties

Compound Name(3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione
PubChem CID162625158
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione
SMILESCCCC1=C(C)C(=O)OC(=O)[C@H]1O
InChIInChI=1S/C9H12O4/c1-3-4-6-5(2)8(11)13-9(12)7(6)10/h7,10H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyWPZGSVCMSVLUAQ-ZETCQYMHSA-N
XLogP0.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione 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 (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione?
The IUPAC name of (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione (CID 162625158) is (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione.
What is the SMILES notation for (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione?
The canonical SMILES for (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione is CCCC1=C(C)C(=O)OC(=O)[C@H]1O.
What is the InChIKey of (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione?
The InChIKey is WPZGSVCMSVLUAQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-4-6-5(2)8(11)13-9(12)7(6)10/h7,10H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione?
(3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione has a molecular weight of 184.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-5-methyl-4-propyl-3H-pyran-2,6-dione is sourced from PubChem (CID 162625158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).