[(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane

C27H40O2S2Si — CID 102505083

IUPAC[(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H](COCc1ccccc1)CC1(Cc2ccccc2)SCCCS1
InChIInChI=1S/C27H40O2S2Si/c1-26(2,3)32(4,5)29-25(22-28-21-24-15-10-7-11-16-24)20-27(30-17-12-18-31-27)19-23-13-8-6-9-14-23/h6-11,13-16,25H,12,17-22H2,1-5H3/t25-/m1/s1
InChIKeyFHFMPEATODYVPF-RUZDIDTESA-N
MW488.84 g/mol
LogP7.79
Rot. Bonds10

About [(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane

[(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102505083) has the molecular formula C27H40O2S2Si and a molecular weight of 488.84 g/mol. Its IUPAC name is [(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102505083
Molecular FormulaC27H40O2S2Si
Molecular Weight488.84 g/mol
Exact Mass488.22
IUPAC Name[(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H](COCc1ccccc1)CC1(Cc2ccccc2)SCCCS1
InChIInChI=1S/C27H40O2S2Si/c1-26(2,3)32(4,5)29-25(22-28-21-24-15-10-7-11-16-24)20-27(30-17-12-18-31-27)19-23-13-8-6-9-14-23/h6-11,13-16,25H,12,17-22H2,1-5H3/t25-/m1/s1
InChIKeyFHFMPEATODYVPF-RUZDIDTESA-N
XLogP7.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.84
LogP ≤ 57.79
H-Bond Donors ≤ 50
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 [(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane (CID 102505083) is [(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H](COCc1ccccc1)CC1(Cc2ccccc2)SCCCS1.
What is the InChIKey of [(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is FHFMPEATODYVPF-RUZDIDTESA-N. The full InChI is InChI=1S/C27H40O2S2Si/c1-26(2,3)32(4,5)29-25(22-28-21-24-15-10-7-11-16-24)20-27(30-17-12-18-31-27)19-23-13-8-6-9-14-23/h6-11,13-16,25H,12,17-22H2,1-5H3/t25-/m1/s1.
What are the key properties of [(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane?
[(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 488.84 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-benzyl-1,3-dithian-2-yl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102505083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).