(2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one

C14H18O3 — CID 12027847

IUPAC(2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)C[C@H](c2ccccc2)O1
InChIInChI=1S/C14H18O3/c1-14(2,3)13-16-11(9-12(15)17-13)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13+/m1/s1
InChIKeyCILCPRULVYKAPY-YPMHNXCESA-N
MW234.29 g/mol
LogP3.06
Rot. Bonds1

About (2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one

(2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one (PubChem CID 12027847) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one
PubChem CID12027847
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)C[C@H](c2ccccc2)O1
InChIInChI=1S/C14H18O3/c1-14(2,3)13-16-11(9-12(15)17-13)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13+/m1/s1
InChIKeyCILCPRULVYKAPY-YPMHNXCESA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one?
The IUPAC name of (2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one (CID 12027847) is (2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one.
What is the SMILES notation for (2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one?
The canonical SMILES for (2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one is CC(C)(C)[C@@H]1OC(=O)C[C@H](c2ccccc2)O1.
What is the InChIKey of (2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one?
The InChIKey is CILCPRULVYKAPY-YPMHNXCESA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)13-16-11(9-12(15)17-13)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one?
(2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one has a molecular weight of 234.29 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-tert-butyl-6-phenyl-1,3-dioxan-4-one is sourced from PubChem (CID 12027847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).