(3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one

C10H20O2Si — CID 134917557

IUPAC(3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one
SMILESCC(C)(C)[C@H]1OC(=O)[C@H]1[Si](C)(C)C
InChIInChI=1S/C10H20O2Si/c1-10(2,3)8-7(9(11)12-8)13(4,5)6/h7-8H,1-6H3/t7-,8-/m0/s1
InChIKeyXMBDFCOCBBVRQC-YUMQZZPRSA-N
MW200.35 g/mol
LogP2.67
Rot. Bonds1

About (3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one

(3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one (PubChem CID 134917557) has the molecular formula C10H20O2Si and a molecular weight of 200.35 g/mol. Its IUPAC name is (3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one
PubChem CID134917557
Molecular FormulaC10H20O2Si
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name(3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one
SMILESCC(C)(C)[C@H]1OC(=O)[C@H]1[Si](C)(C)C
InChIInChI=1S/C10H20O2Si/c1-10(2,3)8-7(9(11)12-8)13(4,5)6/h7-8H,1-6H3/t7-,8-/m0/s1
InChIKeyXMBDFCOCBBVRQC-YUMQZZPRSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one?
The IUPAC name of (3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one (CID 134917557) is (3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one.
What is the SMILES notation for (3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one?
The canonical SMILES for (3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one is CC(C)(C)[C@H]1OC(=O)[C@H]1[Si](C)(C)C.
What is the InChIKey of (3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one?
The InChIKey is XMBDFCOCBBVRQC-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20O2Si/c1-10(2,3)8-7(9(11)12-8)13(4,5)6/h7-8H,1-6H3/t7-,8-/m0/s1.
What are the key properties of (3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one?
(3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one has a molecular weight of 200.35 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-tert-butyl-3-trimethylsilyloxetan-2-one is sourced from PubChem (CID 134917557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).