[(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate

C36H39NO4S2Si — CID 11135991

IUPAC[(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate
SMILESCC(C)(C)[Si](OC[C@H]1SC(SCc2ccccc2)C[C@@H]1OC(=O)NC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39NO4S2Si/c1-36(2,3)44(29-20-12-6-13-21-29,30-22-14-7-15-23-30)40-25-32-31(24-33(43-32)42-26-27-16-8-4-9-17-27)41-35(39)37-34(38)28-18-10-5-11-19-28/h4-23,31-33H,24-26H2,1-3H3,(H,37,38,39)/t31-,32+,33?/m0/s1
InChIKeyVGHGSRQSPWMTNY-XIWRNSNHSA-N
MW641.93 g/mol
LogP7.26
Rot. Bonds10

About [(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate

[(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate (PubChem CID 11135991) has the molecular formula C36H39NO4S2Si and a molecular weight of 641.93 g/mol. Its IUPAC name is [(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate
PubChem CID11135991
Molecular FormulaC36H39NO4S2Si
Molecular Weight641.93 g/mol
Exact Mass641.21
IUPAC Name[(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate
SMILESCC(C)(C)[Si](OC[C@H]1SC(SCc2ccccc2)C[C@@H]1OC(=O)NC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39NO4S2Si/c1-36(2,3)44(29-20-12-6-13-21-29,30-22-14-7-15-23-30)40-25-32-31(24-33(43-32)42-26-27-16-8-4-9-17-27)41-35(39)37-34(38)28-18-10-5-11-19-28/h4-23,31-33H,24-26H2,1-3H3,(H,37,38,39)/t31-,32+,33?/m0/s1
InChIKeyVGHGSRQSPWMTNY-XIWRNSNHSA-N
XLogP7.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.93
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-benzoylcarbamate
CID 134930197
[(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate
CID 10005304
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate
CID 70877961
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate
CID 153333214
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
CID 56651565
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
trans-methyl (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxycyclopentane-1-carboxylate
CID 140825988
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 10077037
[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate
CID 58940425

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate?
The IUPAC name of [(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate (CID 11135991) is [(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate.
What is the SMILES notation for [(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate?
The canonical SMILES for [(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate is CC(C)(C)[Si](OC[C@H]1SC(SCc2ccccc2)C[C@@H]1OC(=O)NC(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate?
The InChIKey is VGHGSRQSPWMTNY-XIWRNSNHSA-N. The full InChI is InChI=1S/C36H39NO4S2Si/c1-36(2,3)44(29-20-12-6-13-21-29,30-22-14-7-15-23-30)40-25-32-31(24-33(43-32)42-26-27-16-8-4-9-17-27)41-35(39)37-34(38)28-18-10-5-11-19-28/h4-23,31-33H,24-26H2,1-3H3,(H,37,38,39)/t31-,32+,33?/m0/s1.
What are the key properties of [(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate?
[(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate has a molecular weight of 641.93 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate is sourced from PubChem (CID 11135991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).