3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane

C25H44O6Si — CID 90797378

IUPAC3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane
SMILESC=CC(OC(=O)C(C)(C)C)[C@H](OCCCOC(=O)C(C)(C)C)[C@H]1CO1.CC#C[Si](C)(C)C
InChIInChI=1S/C19H32O6.C6H12Si/c1-8-13(25-17(21)19(5,6)7)15(14-12-24-14)22-10-9-11-23-16(20)18(2,3)4;1-5-6-7(2,3)4/h8,13-15H,1,9-12H2,2-7H3;1-4H3/t13?,14-,15+;/m1./s1
InChIKeyNXKVFXOCITUXBQ-OFYGOMGKSA-N
MW468.71 g/mol
LogP4.78
Rot. Bonds9

About 3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane

3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane (PubChem CID 90797378) has the molecular formula C25H44O6Si and a molecular weight of 468.71 g/mol. Its IUPAC name is 3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane.

Molecular Properties

Compound Name3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane
PubChem CID90797378
Molecular FormulaC25H44O6Si
Molecular Weight468.71 g/mol
Exact Mass468.29
IUPAC Name3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane
SMILESC=CC(OC(=O)C(C)(C)C)[C@H](OCCCOC(=O)C(C)(C)C)[C@H]1CO1.CC#C[Si](C)(C)C
InChIInChI=1S/C19H32O6.C6H12Si/c1-8-13(25-17(21)19(5,6)7)15(14-12-24-14)22-10-9-11-23-16(20)18(2,3)4;1-5-6-7(2,3)4/h8,13-15H,1,9-12H2,2-7H3;1-4H3/t13?,14-,15+;/m1./s1
InChIKeyNXKVFXOCITUXBQ-OFYGOMGKSA-N
XLogP4.78
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.71
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane?
The IUPAC name of 3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane (CID 90797378) is 3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane.
What is the SMILES notation for 3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane?
The canonical SMILES for 3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane is C=CC(OC(=O)C(C)(C)C)[C@H](OCCCOC(=O)C(C)(C)C)[C@H]1CO1.CC#C[Si](C)(C)C.
What is the InChIKey of 3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane?
The InChIKey is NXKVFXOCITUXBQ-OFYGOMGKSA-N. The full InChI is InChI=1S/C19H32O6.C6H12Si/c1-8-13(25-17(21)19(5,6)7)15(14-12-24-14)22-10-9-11-23-16(20)18(2,3)4;1-5-6-7(2,3)4/h8,13-15H,1,9-12H2,2-7H3;1-4H3/t13?,14-,15+;/m1./s1.
What are the key properties of 3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane?
3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane has a molecular weight of 468.71 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-[(2R)-oxiran-2-yl]but-3-enoxy]propyl 2,2-dimethylpropanoate;trimethyl(prop-1-ynyl)silane is sourced from PubChem (CID 90797378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).