tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate

C14H22O5 — CID 132573158

IUPACtert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate
SMILESC#C[C@]1([C@@H](O)CC(=O)OC(C)(C)C)COC(C)(C)O1
InChIInChI=1S/C14H22O5/c1-7-14(9-17-13(5,6)19-14)10(15)8-11(16)18-12(2,3)4/h1,10,15H,8-9H2,2-6H3/t10-,14+/m0/s1
InChIKeyVICNOLHTSXRTNI-IINYFYTJSA-N
MW270.32 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate

tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate (PubChem CID 132573158) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate
PubChem CID132573158
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nametert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate
SMILESC#C[C@]1([C@@H](O)CC(=O)OC(C)(C)C)COC(C)(C)O1
InChIInChI=1S/C14H22O5/c1-7-14(9-17-13(5,6)19-14)10(15)8-11(16)18-12(2,3)4/h1,10,15H,8-9H2,2-6H3/t10-,14+/m0/s1
InChIKeyVICNOLHTSXRTNI-IINYFYTJSA-N
XLogP1.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate?
The IUPAC name of tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate (CID 132573158) is tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate?
The canonical SMILES for tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate is C#C[C@]1([C@@H](O)CC(=O)OC(C)(C)C)COC(C)(C)O1.
What is the InChIKey of tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate?
The InChIKey is VICNOLHTSXRTNI-IINYFYTJSA-N. The full InChI is InChI=1S/C14H22O5/c1-7-14(9-17-13(5,6)19-14)10(15)8-11(16)18-12(2,3)4/h1,10,15H,8-9H2,2-6H3/t10-,14+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate?
tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate has a molecular weight of 270.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate is sourced from PubChem (CID 132573158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).