2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal

C9H12O3 — CID 15747725

IUPAC2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal
SMILESCC(C=O)C[C@@H]1OCC=CC1=O
InChIInChI=1S/C9H12O3/c1-7(6-10)5-9-8(11)3-2-4-12-9/h2-3,6-7,9H,4-5H2,1H3/t7?,9-/m0/s1
InChIKeyWSFPDUBAWNVCJY-NETXQHHPSA-N
MW168.19 g/mol
LogP0.74
Rot. Bonds3

About 2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal

2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal (PubChem CID 15747725) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal.

Molecular Properties

Compound Name2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal
PubChem CID15747725
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal
SMILESCC(C=O)C[C@@H]1OCC=CC1=O
InChIInChI=1S/C9H12O3/c1-7(6-10)5-9-8(11)3-2-4-12-9/h2-3,6-7,9H,4-5H2,1H3/t7?,9-/m0/s1
InChIKeyWSFPDUBAWNVCJY-NETXQHHPSA-N
XLogP0.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal?
The IUPAC name of 2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal (CID 15747725) is 2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal.
What is the SMILES notation for 2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal?
The canonical SMILES for 2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal is CC(C=O)C[C@@H]1OCC=CC1=O.
What is the InChIKey of 2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal?
The InChIKey is WSFPDUBAWNVCJY-NETXQHHPSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(6-10)5-9-8(11)3-2-4-12-9/h2-3,6-7,9H,4-5H2,1H3/t7?,9-/m0/s1.
What are the key properties of 2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal?
2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal has a molecular weight of 168.19 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal is sourced from PubChem (CID 15747725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).