(2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one

C16H28O3 — CID 15153399

IUPAC(2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one
SMILESC[C@H]1O[C@@H](C2CCCCC2)OC(=O)[C@@H]1CC(C)(C)C
InChIInChI=1S/C16H28O3/c1-11-13(10-16(2,3)4)14(17)19-15(18-11)12-8-6-5-7-9-12/h11-13,15H,5-10H2,1-4H3/t11-,13-,15-/m1/s1
InChIKeyAPFNHXFZEKHYGK-UXIGCNINSA-N
MW268.40 g/mol
LogP3.91
Rot. Bonds2

About (2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one

(2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one (PubChem CID 15153399) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one
PubChem CID15153399
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one
SMILESC[C@H]1O[C@@H](C2CCCCC2)OC(=O)[C@@H]1CC(C)(C)C
InChIInChI=1S/C16H28O3/c1-11-13(10-16(2,3)4)14(17)19-15(18-11)12-8-6-5-7-9-12/h11-13,15H,5-10H2,1-4H3/t11-,13-,15-/m1/s1
InChIKeyAPFNHXFZEKHYGK-UXIGCNINSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.91
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-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one (CID 15153399) is (2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one is C[C@H]1O[C@@H](C2CCCCC2)OC(=O)[C@@H]1CC(C)(C)C.
What is the InChIKey of (2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one?
The InChIKey is APFNHXFZEKHYGK-UXIGCNINSA-N. The full InChI is InChI=1S/C16H28O3/c1-11-13(10-16(2,3)4)14(17)19-15(18-11)12-8-6-5-7-9-12/h11-13,15H,5-10H2,1-4H3/t11-,13-,15-/m1/s1.
What are the key properties of (2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one has a molecular weight of 268.40 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-cyclohexyl-5-(2,2-dimethylpropyl)-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 15153399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).