(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one

C19H28O3 — CID 14739252

IUPAC(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one
SMILESCCC[C@H](c1ccccc1)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C19H28O3/c1-6-10-15(14-11-8-7-9-12-14)16-13(2)21-18(19(3,4)5)22-17(16)20/h7-9,11-13,15-16,18H,6,10H2,1-5H3/t13-,15-,16+,18-/m1/s1
InChIKeyLWYGSMALWPJAME-NYCLONFESA-N
MW304.43 g/mol
LogP4.52
Rot. Bonds4

About (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one

(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one (PubChem CID 14739252) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one
PubChem CID14739252
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one
SMILESCCC[C@H](c1ccccc1)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C19H28O3/c1-6-10-15(14-11-8-7-9-12-14)16-13(2)21-18(19(3,4)5)22-17(16)20/h7-9,11-13,15-16,18H,6,10H2,1-5H3/t13-,15-,16+,18-/m1/s1
InChIKeyLWYGSMALWPJAME-NYCLONFESA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one (CID 14739252) is (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one is CCC[C@H](c1ccccc1)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one?
The InChIKey is LWYGSMALWPJAME-NYCLONFESA-N. The full InChI is InChI=1S/C19H28O3/c1-6-10-15(14-11-8-7-9-12-14)16-13(2)21-18(19(3,4)5)22-17(16)20/h7-9,11-13,15-16,18H,6,10H2,1-5H3/t13-,15-,16+,18-/m1/s1.
What are the key properties of (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one?
(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one has a molecular weight of 304.43 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one is sourced from PubChem (CID 14739252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).