tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate

C16H30O4 — CID 11161978

IUPACtert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate
SMILESCCC[C@H](O)C[C@@H]1CC[C@H]([C@H](C)C(=O)OC(C)(C)C)O1
InChIInChI=1S/C16H30O4/c1-6-7-12(17)10-13-8-9-14(19-13)11(2)15(18)20-16(3,4)5/h11-14,17H,6-10H2,1-5H3/t11-,12-,13-,14+/m0/s1
InChIKeyXPVJSACGIOFPAE-XDQVBPFNSA-N
MW286.41 g/mol
LogP3.06
Rot. Bonds6

About tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate

tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate (PubChem CID 11161978) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate
PubChem CID11161978
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Nametert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate
SMILESCCC[C@H](O)C[C@@H]1CC[C@H]([C@H](C)C(=O)OC(C)(C)C)O1
InChIInChI=1S/C16H30O4/c1-6-7-12(17)10-13-8-9-14(19-13)11(2)15(18)20-16(3,4)5/h11-14,17H,6-10H2,1-5H3/t11-,12-,13-,14+/m0/s1
InChIKeyXPVJSACGIOFPAE-XDQVBPFNSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate (CID 11161978) is tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate is CCC[C@H](O)C[C@@H]1CC[C@H]([C@H](C)C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate?
The InChIKey is XPVJSACGIOFPAE-XDQVBPFNSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-7-12(17)10-13-8-9-14(19-13)11(2)15(18)20-16(3,4)5/h11-14,17H,6-10H2,1-5H3/t11-,12-,13-,14+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate?
tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate has a molecular weight of 286.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate is sourced from PubChem (CID 11161978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).