[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate

C21H34O6Si — CID 18664227

IUPAC[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
SMILESCOCCOC1O[C@H](COC(=O)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O6Si/c1-21(2,3)28(5,6)27-18-14-17(26-20(18)24-13-12-23-4)15-25-19(22)16-10-8-7-9-11-16/h7-11,17-18,20H,12-15H2,1-6H3/t17-,18+,20?/m0/s1
InChIKeyIFCJAMOBUPEIQR-IVAAQHKWSA-N
MW410.58 g/mol
LogP4.01
Rot. Bonds9

About [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate

[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate (PubChem CID 18664227) has the molecular formula C21H34O6Si and a molecular weight of 410.58 g/mol. Its IUPAC name is [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
PubChem CID18664227
Molecular FormulaC21H34O6Si
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Name[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
SMILESCOCCOC1O[C@H](COC(=O)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O6Si/c1-21(2,3)28(5,6)27-18-14-17(26-20(18)24-13-12-23-4)15-25-19(22)16-10-8-7-9-11-16/h7-11,17-18,20H,12-15H2,1-6H3/t17-,18+,20?/m0/s1
InChIKeyIFCJAMOBUPEIQR-IVAAQHKWSA-N
XLogP4.01
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.01
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'}

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Related Compounds

[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511
[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
CID 67631238
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
[(2S,4R,5S)-4-hydroxy-5-methoxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 67760613
CID 90732186
CID 90732186
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
CID 71171088
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate (CID 18664227) is [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate is COCCOC1O[C@H](COC(=O)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate?
The InChIKey is IFCJAMOBUPEIQR-IVAAQHKWSA-N. The full InChI is InChI=1S/C21H34O6Si/c1-21(2,3)28(5,6)27-18-14-17(26-20(18)24-13-12-23-4)15-25-19(22)16-10-8-7-9-11-16/h7-11,17-18,20H,12-15H2,1-6H3/t17-,18+,20?/m0/s1.
What are the key properties of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate?
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate has a molecular weight of 410.58 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 18664227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).