[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate

C35H38O4S2Si — CID 11072175

IUPAC[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C35H38O4S2Si/c1-27(36)38-33-35(40-29-17-9-5-10-18-29,41-30-19-11-6-12-20-30)25-28(39-33)26-37-42(34(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,28,33H,25-26H2,1-4H3/t28-,33?/m0/s1
InChIKeyIZQMBHVCDUYNDW-YCIOTGQKSA-N
MW614.91 g/mol
LogP7.52
Rot. Bonds10

About [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate

[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate (PubChem CID 11072175) has the molecular formula C35H38O4S2Si and a molecular weight of 614.91 g/mol. Its IUPAC name is [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate
PubChem CID11072175
Molecular FormulaC35H38O4S2Si
Molecular Weight614.91 g/mol
Exact Mass614.20
IUPAC Name[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C35H38O4S2Si/c1-27(36)38-33-35(40-29-17-9-5-10-18-29,41-30-19-11-6-12-20-30)25-28(39-33)26-37-42(34(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,28,33H,25-26H2,1-4H3/t28-,33?/m0/s1
InChIKeyIZQMBHVCDUYNDW-YCIOTGQKSA-N
XLogP7.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate?
The IUPAC name of [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate (CID 11072175) is [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate.
What is the SMILES notation for [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate?
The canonical SMILES for [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate is CC(=O)OC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate?
The InChIKey is IZQMBHVCDUYNDW-YCIOTGQKSA-N. The full InChI is InChI=1S/C35H38O4S2Si/c1-27(36)38-33-35(40-29-17-9-5-10-18-29,41-30-19-11-6-12-20-30)25-28(39-33)26-37-42(34(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,28,33H,25-26H2,1-4H3/t28-,33?/m0/s1.
What are the key properties of [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate?
[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate has a molecular weight of 614.91 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-yl] acetate is sourced from PubChem (CID 11072175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).