(3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione

C15H16O4 — CID 46848701

IUPAC(3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione
SMILESCC(=O)CC[C@]1(Cc2ccccc2)C(=O)COC1=O
InChIInChI=1S/C15H16O4/c1-11(16)7-8-15(13(17)10-19-14(15)18)9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3/t15-/m0/s1
InChIKeyALHQMULCFPXUFK-HNNXBMFYSA-N
MW260.29 g/mol
LogP1.71
Rot. Bonds5

About (3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione

(3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione (PubChem CID 46848701) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione
PubChem CID46848701
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione
SMILESCC(=O)CC[C@]1(Cc2ccccc2)C(=O)COC1=O
InChIInChI=1S/C15H16O4/c1-11(16)7-8-15(13(17)10-19-14(15)18)9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3/t15-/m0/s1
InChIKeyALHQMULCFPXUFK-HNNXBMFYSA-N
XLogP1.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione?
The IUPAC name of (3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione (CID 46848701) is (3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione.
What is the SMILES notation for (3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione?
The canonical SMILES for (3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione is CC(=O)CC[C@]1(Cc2ccccc2)C(=O)COC1=O.
What is the InChIKey of (3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione?
The InChIKey is ALHQMULCFPXUFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16O4/c1-11(16)7-8-15(13(17)10-19-14(15)18)9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione?
(3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione has a molecular weight of 260.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione is sourced from PubChem (CID 46848701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).