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

C17H28O3 — CID 134981824

IUPAC(2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one
SMILESCCCCC(C)=C=C[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C17H28O3/c1-7-8-9-12(2)10-11-14-13(3)19-16(17(4,5)6)20-15(14)18/h11,13-14,16H,7-9H2,1-6H3/t10?,13-,14-,16-/m1/s1
InChIKeyUQSYZXKAIBDQGW-GLUFUESFSA-N
MW280.41 g/mol
LogP4.23
Rot. Bonds4

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

(2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one (PubChem CID 134981824) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one
PubChem CID134981824
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one
SMILESCCCCC(C)=C=C[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C17H28O3/c1-7-8-9-12(2)10-11-14-13(3)19-16(17(4,5)6)20-15(14)18/h11,13-14,16H,7-9H2,1-6H3/t10?,13-,14-,16-/m1/s1
InChIKeyUQSYZXKAIBDQGW-GLUFUESFSA-N
XLogP4.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.23
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-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one (CID 134981824) is (2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one is CCCCC(C)=C=C[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-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one?
The InChIKey is UQSYZXKAIBDQGW-GLUFUESFSA-N. The full InChI is InChI=1S/C17H28O3/c1-7-8-9-12(2)10-11-14-13(3)19-16(17(4,5)6)20-15(14)18/h11,13-14,16H,7-9H2,1-6H3/t10?,13-,14-,16-/m1/s1.
What are the key properties of (2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one?
(2R,5R,6R)-2-tert-butyl-6-methyl-5-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one has a molecular weight of 280.41 g/mol, XLogP of 4.23, 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-(3-methylhepta-1,2-dienyl)-1,3-dioxan-4-one is sourced from PubChem (CID 134981824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).