[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate

C29H33FO3SSeSi — CID 10940928

IUPAC[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@]1(F)[Se]c1ccccc1
InChIInChI=1S/C29H33FO3SSeSi/c1-22(31)33-27-29(30,35-24-14-8-5-9-15-24)20-23(34-27)21-32-36(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27H,20-21H2,1-4H3/t23-,27?,29+/m0/s1
InChIKeyBNDBYSBLSQZWEU-ZRLFNVIWSA-N
MW587.69 g/mol
LogP4.65
Rot. Bonds8

About [(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate

[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate (PubChem CID 10940928) has the molecular formula C29H33FO3SSeSi and a molecular weight of 587.69 g/mol. Its IUPAC name is [(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate
PubChem CID10940928
Molecular FormulaC29H33FO3SSeSi
Molecular Weight587.69 g/mol
Exact Mass588.11
IUPAC Name[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@]1(F)[Se]c1ccccc1
InChIInChI=1S/C29H33FO3SSeSi/c1-22(31)33-27-29(30,35-24-14-8-5-9-15-24)20-23(34-27)21-32-36(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27H,20-21H2,1-4H3/t23-,27?,29+/m0/s1
InChIKeyBNDBYSBLSQZWEU-ZRLFNVIWSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl] acetate
CID 10792833
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
2-[(2S,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-methyloxolan-2-yl]acetic acid
CID 172751639
(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-difluorothiolan-3-ol
CID 10692836
1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone
CID 172826315
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-2-yl] acetate
CID 67792078
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 91077201
[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate
CID 142743872
tert-butyl-[[(2S,4R,5S)-5-chloro-4-fluoro-4-methyloxolan-2-yl]methoxy]-diphenylsilane
CID 90339250
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate?
The IUPAC name of [(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate (CID 10940928) is [(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate?
The canonical SMILES for [(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate is CC(=O)OC1S[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@]1(F)[Se]c1ccccc1.
What is the InChIKey of [(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate?
The InChIKey is BNDBYSBLSQZWEU-ZRLFNVIWSA-N. The full InChI is InChI=1S/C29H33FO3SSeSi/c1-22(31)33-27-29(30,35-24-14-8-5-9-15-24)20-23(34-27)21-32-36(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27H,20-21H2,1-4H3/t23-,27?,29+/m0/s1.
What are the key properties of [(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate?
[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate has a molecular weight of 587.69 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate is sourced from PubChem (CID 10940928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).