[(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate

C15H28O5 — CID 86675851

IUPAC[(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate
SMILESCO[C@H]([C@@H](C)[C@H](C=O)OC)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C15H28O5/c1-10(9-20-14(17)15(3,4)5)13(19-7)11(2)12(8-16)18-6/h8,10-13H,9H2,1-7H3/t10-,11-,12-,13-/m0/s1
InChIKeyOADRCEYBSLHGHK-CYDGBPFRSA-N
MW288.38 g/mol
LogP2.08
Rot. Bonds8

About [(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate

[(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate (PubChem CID 86675851) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate
PubChem CID86675851
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name[(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate
SMILESCO[C@H]([C@@H](C)[C@H](C=O)OC)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C15H28O5/c1-10(9-20-14(17)15(3,4)5)13(19-7)11(2)12(8-16)18-6/h8,10-13H,9H2,1-7H3/t10-,11-,12-,13-/m0/s1
InChIKeyOADRCEYBSLHGHK-CYDGBPFRSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate (CID 86675851) is [(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate is CO[C@H]([C@@H](C)[C@H](C=O)OC)[C@@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate?
The InChIKey is OADRCEYBSLHGHK-CYDGBPFRSA-N. The full InChI is InChI=1S/C15H28O5/c1-10(9-20-14(17)15(3,4)5)13(19-7)11(2)12(8-16)18-6/h8,10-13H,9H2,1-7H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate?
[(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate has a molecular weight of 288.38 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,5-dimethoxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 86675851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).