(2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one

C13H22O3 — CID 14739271

IUPAC(2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESC=CCC[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C13H22O3/c1-6-7-8-10-9(2)15-12(13(3,4)5)16-11(10)14/h6,9-10,12H,1,7-8H2,2-5H3/t9-,10-,12-/m1/s1
InChIKeyDCWHOPSPRXYZLG-CKYFFXLPSA-N
MW226.32 g/mol
LogP2.90
Rot. Bonds3

About (2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one

(2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 14739271) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID14739271
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESC=CCC[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C13H22O3/c1-6-7-8-10-9(2)15-12(13(3,4)5)16-11(10)14/h6,9-10,12H,1,7-8H2,2-5H3/t9-,10-,12-/m1/s1
InChIKeyDCWHOPSPRXYZLG-CKYFFXLPSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 14739271) is (2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one is C=CCC[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is DCWHOPSPRXYZLG-CKYFFXLPSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-7-8-10-9(2)15-12(13(3,4)5)16-11(10)14/h6,9-10,12H,1,7-8H2,2-5H3/t9-,10-,12-/m1/s1.
What are the key properties of (2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 226.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 14739271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).