2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid

C30H34O5SSi — CID 44580726

IUPAC2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
SMILESCC(C)(C)[Si](OCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34O5SSi/c1-30(2,3)37(23-15-9-5-10-16-23,24-17-11-6-12-18-24)34-20-19-26-25(21-27(31)32)28(29(33)35-26)36-22-13-7-4-8-14-22/h4-18,25-26,28H,19-21H2,1-3H3,(H,31,32)/t25-,26-,28+/m1/s1
InChIKeyZAEFJARNSOFTFQ-GTNKKZTPSA-N
MW534.75 g/mol
LogP5.13
Rot. Bonds10

About 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid

2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid (PubChem CID 44580726) has the molecular formula C30H34O5SSi and a molecular weight of 534.75 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
PubChem CID44580726
Molecular FormulaC30H34O5SSi
Molecular Weight534.75 g/mol
Exact Mass534.19
IUPAC Name2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
SMILESCC(C)(C)[Si](OCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34O5SSi/c1-30(2,3)37(23-15-9-5-10-16-23,24-17-11-6-12-18-24)34-20-19-26-25(21-27(31)32)28(29(33)35-26)36-22-13-7-4-8-14-22/h4-18,25-26,28H,19-21H2,1-3H3,(H,31,32)/t25-,26-,28+/m1/s1
InChIKeyZAEFJARNSOFTFQ-GTNKKZTPSA-N
XLogP5.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 55.13
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 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid (CID 44580726) is 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid is CC(C)(C)[Si](OCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid?
The InChIKey is ZAEFJARNSOFTFQ-GTNKKZTPSA-N. The full InChI is InChI=1S/C30H34O5SSi/c1-30(2,3)37(23-15-9-5-10-16-23,24-17-11-6-12-18-24)34-20-19-26-25(21-27(31)32)28(29(33)35-26)36-22-13-7-4-8-14-22/h4-18,25-26,28H,19-21H2,1-3H3,(H,31,32)/t25-,26-,28+/m1/s1.
What are the key properties of 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid?
2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid has a molecular weight of 534.75 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid is sourced from PubChem (CID 44580726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).