tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate

C14H24O5 — CID 11000197

IUPACtert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@@H]1C(=O)OC(C)(O)C1(C)C
InChIInChI=1S/C14H24O5/c1-12(2,3)18-10(15)8-7-9-11(16)19-14(6,17)13(9,4)5/h9,17H,7-8H2,1-6H3/t9-,14?/m1/s1
InChIKeyBOKOXOHYQXTKQK-UCWRFOARSA-N
MW272.34 g/mol
LogP2.02
Rot. Bonds3

About tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate

tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate (PubChem CID 11000197) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate
PubChem CID11000197
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nametert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@@H]1C(=O)OC(C)(O)C1(C)C
InChIInChI=1S/C14H24O5/c1-12(2,3)18-10(15)8-7-9-11(16)19-14(6,17)13(9,4)5/h9,17H,7-8H2,1-6H3/t9-,14?/m1/s1
InChIKeyBOKOXOHYQXTKQK-UCWRFOARSA-N
XLogP2.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate
CID 101227253
tert-butyl 3-(3-methylidenecyclobutyl)propanoate
CID 159592323
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 18652091
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl 3-[(4R,5R)-2-oxo-5-phenyl-1,3,2-dioxathiolan-4-yl]propanoate
CID 11844417
tert-butyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanoate
CID 11680774
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 175251945
methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate
CID 101237574
tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate
CID 58491678

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate (CID 11000197) is tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate is CC(C)(C)OC(=O)CC[C@@H]1C(=O)OC(C)(O)C1(C)C.
What is the InChIKey of tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate?
The InChIKey is BOKOXOHYQXTKQK-UCWRFOARSA-N. The full InChI is InChI=1S/C14H24O5/c1-12(2,3)18-10(15)8-7-9-11(16)19-14(6,17)13(9,4)5/h9,17H,7-8H2,1-6H3/t9-,14?/m1/s1.
What are the key properties of tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate?
tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate has a molecular weight of 272.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate is sourced from PubChem (CID 11000197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).