tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate

C16H26O5 — CID 101339992

IUPACtert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate
SMILESC#CC(O)CCCCC[C@@H]1O[C@H]1COC(=O)OC(C)(C)C
InChIInChI=1S/C16H26O5/c1-5-12(17)9-7-6-8-10-13-14(20-13)11-19-15(18)21-16(2,3)4/h1,12-14,17H,6-11H2,2-4H3/t12?,13-,14-/m0/s1
InChIKeyTXFURXJWDMUROW-TTZKSVMKSA-N
MW298.38 g/mol
LogP2.65
Rot. Bonds8

About tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate

tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate (PubChem CID 101339992) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate
PubChem CID101339992
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nametert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate
SMILESC#CC(O)CCCCC[C@@H]1O[C@H]1COC(=O)OC(C)(C)C
InChIInChI=1S/C16H26O5/c1-5-12(17)9-7-6-8-10-13-14(20-13)11-19-15(18)21-16(2,3)4/h1,12-14,17H,6-11H2,2-4H3/t12?,13-,14-/m0/s1
InChIKeyTXFURXJWDMUROW-TTZKSVMKSA-N
XLogP2.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate?
The IUPAC name of tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate (CID 101339992) is tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate.
What is the SMILES notation for tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate?
The canonical SMILES for tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate is C#CC(O)CCCCC[C@@H]1O[C@H]1COC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate?
The InChIKey is TXFURXJWDMUROW-TTZKSVMKSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-12(17)9-7-6-8-10-13-14(20-13)11-19-15(18)21-16(2,3)4/h1,12-14,17H,6-11H2,2-4H3/t12?,13-,14-/m0/s1.
What are the key properties of tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate?
tert-butyl [(2S,3S)-3-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate has a molecular weight of 298.38 g/mol, XLogP of 2.65, 8 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-(6-hydroxyoct-7-ynyl)oxiran-2-yl]methyl carbonate is sourced from PubChem (CID 101339992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).