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

C14H26O4 — CID 14739208

IUPAC(2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one
SMILESCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C14H26O4/c1-6-7-8-10(15)11-9(2)17-13(14(3,4)5)18-12(11)16/h9-11,13,15H,6-8H2,1-5H3/t9-,10-,11+,13-/m1/s1
InChIKeyWPWCADQPMNREED-HNCHTBHHSA-N
MW258.36 g/mol
LogP2.49
Rot. Bonds4

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

(2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one (PubChem CID 14739208) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one
PubChem CID14739208
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one
SMILESCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C14H26O4/c1-6-7-8-10(15)11-9(2)17-13(14(3,4)5)18-12(11)16/h9-11,13,15H,6-8H2,1-5H3/t9-,10-,11+,13-/m1/s1
InChIKeyWPWCADQPMNREED-HNCHTBHHSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one (CID 14739208) is (2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one is CCCC[C@@H](O)[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-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one?
The InChIKey is WPWCADQPMNREED-HNCHTBHHSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-7-8-10(15)11-9(2)17-13(14(3,4)5)18-12(11)16/h9-11,13,15H,6-8H2,1-5H3/t9-,10-,11+,13-/m1/s1.
What are the key properties of (2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one has a molecular weight of 258.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-tert-butyl-5-[(1R)-1-hydroxypentyl]-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 14739208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).