(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol

C29H36O4SSi — CID 11813201

IUPAC(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H]([C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](Sc2ccccc2)O1
InChIInChI=1S/C29H36O4SSi/c1-28(2,3)35(23-17-11-7-12-18-23,24-19-13-8-14-20-24)31-21-25(30)26-27(33-29(4,5)32-26)34-22-15-9-6-10-16-22/h6-20,25-27,30H,21H2,1-5H3/t25-,26+,27+/m1/s1
InChIKeyJJVGRVUZTHEHLE-PVHODMMVSA-N
MW508.76 g/mol
LogP5.19
Rot. Bonds8

About (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol

(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 11813201) has the molecular formula C29H36O4SSi and a molecular weight of 508.76 g/mol. Its IUPAC name is (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol
PubChem CID11813201
Molecular FormulaC29H36O4SSi
Molecular Weight508.76 g/mol
Exact Mass508.21
IUPAC Name(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H]([C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](Sc2ccccc2)O1
InChIInChI=1S/C29H36O4SSi/c1-28(2,3)35(23-17-11-7-12-18-23,24-19-13-8-14-20-24)31-21-25(30)26-27(33-29(4,5)32-26)34-22-15-9-6-10-16-22/h6-20,25-27,30H,21H2,1-5H3/t25-,26+,27+/m1/s1
InChIKeyJJVGRVUZTHEHLE-PVHODMMVSA-N
XLogP5.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol (CID 11813201) is (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol is CC1(C)O[C@@H]([C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](Sc2ccccc2)O1.
What is the InChIKey of (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is JJVGRVUZTHEHLE-PVHODMMVSA-N. The full InChI is InChI=1S/C29H36O4SSi/c1-28(2,3)35(23-17-11-7-12-18-23,24-19-13-8-14-20-24)31-21-25(30)26-27(33-29(4,5)32-26)34-22-15-9-6-10-16-22/h6-20,25-27,30H,21H2,1-5H3/t25-,26+,27+/m1/s1.
What are the key properties of (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol?
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 508.76 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 11813201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).