(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one

C12H24O4Si — CID 69112642

IUPAC(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1COC(=O)[C@H](CO)C1
InChIInChI=1S/C12H24O4Si/c1-12(2,3)17(4,5)16-10-6-9(7-13)11(14)15-8-10/h9-10,13H,6-8H2,1-5H3/t9-,10+/m0/s1
InChIKeyNVRRHKVGKOYSAJ-VHSXEESVSA-N
MW260.41 g/mol
LogP1.93
Rot. Bonds3

About (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one

(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one (PubChem CID 69112642) has the molecular formula C12H24O4Si and a molecular weight of 260.41 g/mol. Its IUPAC name is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one
PubChem CID69112642
Molecular FormulaC12H24O4Si
Molecular Weight260.41 g/mol
Exact Mass260.14
IUPAC Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1COC(=O)[C@H](CO)C1
InChIInChI=1S/C12H24O4Si/c1-12(2,3)17(4,5)16-10-6-9(7-13)11(14)15-8-10/h9-10,13H,6-8H2,1-5H3/t9-,10+/m0/s1
InChIKeyNVRRHKVGKOYSAJ-VHSXEESVSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one?
The IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one (CID 69112642) is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one.
What is the SMILES notation for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one?
The canonical SMILES for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1COC(=O)[C@H](CO)C1.
What is the InChIKey of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one?
The InChIKey is NVRRHKVGKOYSAJ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H24O4Si/c1-12(2,3)17(4,5)16-10-6-9(7-13)11(14)15-8-10/h9-10,13H,6-8H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one?
(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one has a molecular weight of 260.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)oxan-2-one is sourced from PubChem (CID 69112642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).