methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate

C14H26O4Si — CID 11087399

IUPACmethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)OC
InChIInChI=1S/C14H26O4Si/c1-8-9-12(11(15)10-13(16)17-5)18-19(6,7)14(2,3)4/h8,12H,1,9-10H2,2-7H3/t12-/m0/s1
InChIKeyWRWSLQZNECRNLJ-LBPRGKRZSA-N
MW286.44 g/mol
LogP3.09
Rot. Bonds7

About methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate

methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate (PubChem CID 11087399) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate
PubChem CID11087399
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Namemethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)OC
InChIInChI=1S/C14H26O4Si/c1-8-9-12(11(15)10-13(16)17-5)18-19(6,7)14(2,3)4/h8,12H,1,9-10H2,2-7H3/t12-/m0/s1
InChIKeyWRWSLQZNECRNLJ-LBPRGKRZSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate?
The IUPAC name of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate (CID 11087399) is methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate.
What is the SMILES notation for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate?
The canonical SMILES for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate is C=CC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)OC.
What is the InChIKey of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate?
The InChIKey is WRWSLQZNECRNLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-8-9-12(11(15)10-13(16)17-5)18-19(6,7)14(2,3)4/h8,12H,1,9-10H2,2-7H3/t12-/m0/s1.
What are the key properties of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate?
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate has a molecular weight of 286.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-6-enoate is sourced from PubChem (CID 11087399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).