(4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal

C11H16O3 — CID 11333052

IUPAC(4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal
SMILESC[C@@H](CCC=O)C[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C11H16O3/c1-9(4-3-7-12)8-10-5-2-6-11(13)14-10/h2,6-7,9-10H,3-5,8H2,1H3/t9-,10-/m0/s1
InChIKeyPFLXPTLYGMLHNM-UWVGGRQHSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds5

About (4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal

(4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal (PubChem CID 11333052) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal.

Molecular Properties

Compound Name(4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal
PubChem CID11333052
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal
SMILESC[C@@H](CCC=O)C[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C11H16O3/c1-9(4-3-7-12)8-10-5-2-6-11(13)14-10/h2,6-7,9-10H,3-5,8H2,1H3/t9-,10-/m0/s1
InChIKeyPFLXPTLYGMLHNM-UWVGGRQHSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
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 (4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal?
The IUPAC name of (4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal (CID 11333052) is (4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal.
What is the SMILES notation for (4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal?
The canonical SMILES for (4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal is C[C@@H](CCC=O)C[C@@H]1CC=CC(=O)O1.
What is the InChIKey of (4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal?
The InChIKey is PFLXPTLYGMLHNM-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16O3/c1-9(4-3-7-12)8-10-5-2-6-11(13)14-10/h2,6-7,9-10H,3-5,8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal?
(4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal has a molecular weight of 196.25 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal is sourced from PubChem (CID 11333052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).