(3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one

C14H26O3Si — CID 174036209

IUPAC(3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one
SMILESCC/C=C1/C(=O)O[C@@H](C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-8-9-11-12(10(2)16-13(11)15)17-18(6,7)14(3,4)5/h9-10,12H,8H2,1-7H3/b11-9+/t10-,12?/m0/s1
InChIKeyVAUAWVQKSWQLRK-SJPDAEPXSA-N
MW270.44 g/mol
LogP3.66
Rot. Bonds3

About (3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one

(3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one (PubChem CID 174036209) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is (3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one.

Molecular Properties

Compound Name(3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one
PubChem CID174036209
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name(3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one
SMILESCC/C=C1/C(=O)O[C@@H](C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-8-9-11-12(10(2)16-13(11)15)17-18(6,7)14(3,4)5/h9-10,12H,8H2,1-7H3/b11-9+/t10-,12?/m0/s1
InChIKeyVAUAWVQKSWQLRK-SJPDAEPXSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one?
The IUPAC name of (3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one (CID 174036209) is (3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one.
What is the SMILES notation for (3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one?
The canonical SMILES for (3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one is CC/C=C1/C(=O)O[C@@H](C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one?
The InChIKey is VAUAWVQKSWQLRK-SJPDAEPXSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-8-9-11-12(10(2)16-13(11)15)17-18(6,7)14(3,4)5/h9-10,12H,8H2,1-7H3/b11-9+/t10-,12?/m0/s1.
What are the key properties of (3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one?
(3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one has a molecular weight of 270.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-propylideneoxolan-2-one is sourced from PubChem (CID 174036209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).