methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate

C15H28O4 — CID 57194080

IUPACmethyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate
SMILESCCCC[C@H](C)C[C@@H](OC1CCCCO1)C(=O)OC
InChIInChI=1S/C15H28O4/c1-4-5-8-12(2)11-13(15(16)17-3)19-14-9-6-7-10-18-14/h12-14H,4-11H2,1-3H3/t12-,13+,14?/m0/s1
InChIKeyHCFJFSMWDFELFL-WLDKUNSKSA-N
MW272.38 g/mol
LogP3.29
Rot. Bonds8

About methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate

methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate (PubChem CID 57194080) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate
PubChem CID57194080
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namemethyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate
SMILESCCCC[C@H](C)C[C@@H](OC1CCCCO1)C(=O)OC
InChIInChI=1S/C15H28O4/c1-4-5-8-12(2)11-13(15(16)17-3)19-14-9-6-7-10-18-14/h12-14H,4-11H2,1-3H3/t12-,13+,14?/m0/s1
InChIKeyHCFJFSMWDFELFL-WLDKUNSKSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one
CID 101336634
2-(1-Ethylpentyl)-1,3-dioxan-5-yl laurate
CID 16206193
methyl (2S,4S,5R)-6-[(2S,3S)-3-fluoropentan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 58083956
methyl (2S,4R,5R)-6-[(2S,3R)-3-fluoropentan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 68028301
Methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91589603
3-Cyclohexyl-6-methyl-1,4-dioxane-2,5-dione
CID 57809484
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598
(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one
CID 134863606
(1-Tert-butylperoxy-2-ethoxy-2-oxoethyl) cyclohexanecarboxylate
CID 178251959
(6-Oxo-3-pentyloxan-2-yl) acetate
CID 277318
Ethyl 2-acetyloxy-2-cyclohexylacetate
CID 12250252
2-(1-Methoxyethoxy)ethyl 2-cyclohexylacetate
CID 20729078

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate?
The IUPAC name of methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate (CID 57194080) is methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate.
What is the SMILES notation for methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate?
The canonical SMILES for methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate is CCCC[C@H](C)C[C@@H](OC1CCCCO1)C(=O)OC.
What is the InChIKey of methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate?
The InChIKey is HCFJFSMWDFELFL-WLDKUNSKSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-5-8-12(2)11-13(15(16)17-3)19-14-9-6-7-10-18-14/h12-14H,4-11H2,1-3H3/t12-,13+,14?/m0/s1.
What are the key properties of methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate?
methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate has a molecular weight of 272.38 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-methyl-2-(oxan-2-yloxy)octanoate is sourced from PubChem (CID 57194080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).