(2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one

C13H16O3 — CID 10822800

IUPAC(2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](c2ccccc2)O1
InChIInChI=1S/C13H16O3/c1-13(2,3)12-15-10(11(14)16-12)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3/t10-,12-/m0/s1
InChIKeyASTUNMYDURHXIM-JQWIXIFHSA-N
MW220.27 g/mol
LogP2.67
Rot. Bonds1

About (2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one

(2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one (PubChem CID 10822800) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one
PubChem CID10822800
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](c2ccccc2)O1
InChIInChI=1S/C13H16O3/c1-13(2,3)12-15-10(11(14)16-12)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3/t10-,12-/m0/s1
InChIKeyASTUNMYDURHXIM-JQWIXIFHSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one (CID 10822800) is (2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@H](c2ccccc2)O1.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one?
The InChIKey is ASTUNMYDURHXIM-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2,3)12-15-10(11(14)16-12)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3/t10-,12-/m0/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one has a molecular weight of 220.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one is sourced from PubChem (CID 10822800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).