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

C31H38O4SSi — CID 16754873

IUPAC(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@H]([C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](/C=C/Sc2ccccc2)O1
InChIInChI=1S/C31H38O4SSi/c1-30(2,3)37(25-17-11-7-12-18-25,26-19-13-8-14-20-26)33-23-27(32)29-28(34-31(4,5)35-29)21-22-36-24-15-9-6-10-16-24/h6-22,27-29,32H,23H2,1-5H3/b22-21+/t27-,28+,29-/m1/s1
InChIKeyREYMFRWTJAQZRF-SDFFEHFOSA-N
MW534.79 g/mol
LogP5.75
Rot. Bonds9

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

(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol (PubChem CID 16754873) has the molecular formula C31H38O4SSi and a molecular weight of 534.79 g/mol. Its IUPAC name is (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol
PubChem CID16754873
Molecular FormulaC31H38O4SSi
Molecular Weight534.79 g/mol
Exact Mass534.23
IUPAC Name(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@H]([C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](/C=C/Sc2ccccc2)O1
InChIInChI=1S/C31H38O4SSi/c1-30(2,3)37(25-17-11-7-12-18-25,26-19-13-8-14-20-26)33-23-27(32)29-28(34-31(4,5)35-29)21-22-36-24-15-9-6-10-16-24/h6-22,27-29,32H,23H2,1-5H3/b22-21+/t27-,28+,29-/m1/s1
InChIKeyREYMFRWTJAQZRF-SDFFEHFOSA-N
XLogP5.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 55.75
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-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol (CID 16754873) is (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-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](/C=C/Sc2ccccc2)O1.
What is the InChIKey of (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol?
The InChIKey is REYMFRWTJAQZRF-SDFFEHFOSA-N. The full InChI is InChI=1S/C31H38O4SSi/c1-30(2,3)37(25-17-11-7-12-18-25,26-19-13-8-14-20-26)33-23-27(32)29-28(34-31(4,5)35-29)21-22-36-24-15-9-6-10-16-24/h6-22,27-29,32H,23H2,1-5H3/b22-21+/t27-,28+,29-/m1/s1.
What are the key properties of (1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol?
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol has a molecular weight of 534.79 g/mol, XLogP of 5.75, 9 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-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 16754873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).