tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate

C14H22O5 — CID 101339987

IUPACtert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate
SMILESC#CC(O)CCC[C@@H]1O[C@H]1COC(=O)OC(C)(C)C
InChIInChI=1S/C14H22O5/c1-5-10(15)7-6-8-11-12(18-11)9-17-13(16)19-14(2,3)4/h1,10-12,15H,6-9H2,2-4H3/t10?,11-,12-/m0/s1
InChIKeyWSXKRLNWZIOBRV-RAMGSTBQSA-N
MW270.32 g/mol
LogP1.87
Rot. Bonds6

About tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate

tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate (PubChem CID 101339987) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate
PubChem CID101339987
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nametert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate
SMILESC#CC(O)CCC[C@@H]1O[C@H]1COC(=O)OC(C)(C)C
InChIInChI=1S/C14H22O5/c1-5-10(15)7-6-8-11-12(18-11)9-17-13(16)19-14(2,3)4/h1,10-12,15H,6-9H2,2-4H3/t10?,11-,12-/m0/s1
InChIKeyWSXKRLNWZIOBRV-RAMGSTBQSA-N
XLogP1.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate?
The IUPAC name of tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate (CID 101339987) is tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate.
What is the SMILES notation for tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate?
The canonical SMILES for tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate is C#CC(O)CCC[C@@H]1O[C@H]1COC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate?
The InChIKey is WSXKRLNWZIOBRV-RAMGSTBQSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-10(15)7-6-8-11-12(18-11)9-17-13(16)19-14(2,3)4/h1,10-12,15H,6-9H2,2-4H3/t10?,11-,12-/m0/s1.
What are the key properties of tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate?
tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate has a molecular weight of 270.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S,3S)-3-(4-hydroxyhex-5-ynyl)oxiran-2-yl]methyl carbonate is sourced from PubChem (CID 101339987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).