[(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate

C29H32O6Si — CID 71814984

IUPAC[(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate
SMILESCC(=O)OC1OC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H32O6Si/c1-21(30)33-28-26(34-27(31)22-14-8-5-9-15-22)25(20-32-28)35-36(29(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-26,28H,20H2,1-4H3/t25-,26+,28?/m0/s1
InChIKeyPOPFJOBSNAZLJE-VEPNZUSMSA-N
MW504.66 g/mol
LogP4.08
Rot. Bonds7

About [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate

[(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate (PubChem CID 71814984) has the molecular formula C29H32O6Si and a molecular weight of 504.66 g/mol. Its IUPAC name is [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate
PubChem CID71814984
Molecular FormulaC29H32O6Si
Molecular Weight504.66 g/mol
Exact Mass504.20
IUPAC Name[(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate
SMILESCC(=O)OC1OC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H32O6Si/c1-21(30)33-28-26(34-27(31)22-14-8-5-9-15-22)25(20-32-28)35-36(29(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-26,28H,20H2,1-4H3/t25-,26+,28?/m0/s1
InChIKeyPOPFJOBSNAZLJE-VEPNZUSMSA-N
XLogP4.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate?
The IUPAC name of [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate (CID 71814984) is [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate?
The canonical SMILES for [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate is CC(=O)OC1OC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate?
The InChIKey is POPFJOBSNAZLJE-VEPNZUSMSA-N. The full InChI is InChI=1S/C29H32O6Si/c1-21(30)33-28-26(34-27(31)22-14-8-5-9-15-22)25(20-32-28)35-36(29(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-26,28H,20H2,1-4H3/t25-,26+,28?/m0/s1.
What are the key properties of [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate?
[(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate has a molecular weight of 504.66 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-2-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl] benzoate is sourced from PubChem (CID 71814984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).