(3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one

C30H36O4SSi — CID 25032960

IUPAC(3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
SMILESCC(C)(C)[Si](OCC[C@@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O4SSi/c1-30(2,3)36(24-15-9-5-10-16-24,25-17-11-6-12-18-25)33-22-20-27-26(19-21-31)28(29(32)34-27)35-23-13-7-4-8-14-23/h4-18,26-28,31H,19-22H2,1-3H3/t26-,27+,28+/m1/s1
InChIKeyFGFRRSWQGLZUOT-PKTNWEFCSA-N
MW520.77 g/mol
LogP5.04
Rot. Bonds10

About (3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one

(3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one (PubChem CID 25032960) has the molecular formula C30H36O4SSi and a molecular weight of 520.77 g/mol. Its IUPAC name is (3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
PubChem CID25032960
Molecular FormulaC30H36O4SSi
Molecular Weight520.77 g/mol
Exact Mass520.21
IUPAC Name(3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
SMILESCC(C)(C)[Si](OCC[C@@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O4SSi/c1-30(2,3)36(24-15-9-5-10-16-24,25-17-11-6-12-18-25)33-22-20-27-26(19-21-31)28(29(32)34-27)35-23-13-7-4-8-14-23/h4-18,26-28,31H,19-22H2,1-3H3/t26-,27+,28+/m1/s1
InChIKeyFGFRRSWQGLZUOT-PKTNWEFCSA-N
XLogP5.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580071
(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one
CID 102044469
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11731767
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 11035946
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
tert-butyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2S,3R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxiran-2-yl]propanoate
CID 10974553
(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one
CID 11027918
2-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]ethanol
CID 156707018

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one (CID 25032960) is (3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one is CC(C)(C)[Si](OCC[C@@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CCO)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one?
The InChIKey is FGFRRSWQGLZUOT-PKTNWEFCSA-N. The full InChI is InChI=1S/C30H36O4SSi/c1-30(2,3)36(24-15-9-5-10-16-24,25-17-11-6-12-18-25)33-22-20-27-26(19-21-31)28(29(32)34-27)35-23-13-7-4-8-14-23/h4-18,26-28,31H,19-22H2,1-3H3/t26-,27+,28+/m1/s1.
What are the key properties of (3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one?
(3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one has a molecular weight of 520.77 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 25032960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).