[(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane

C22H44O5S2Si — CID 11477170

IUPAC[(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane
SMILESCCSC(SCC)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H44O5S2Si/c1-12-28-19(29-13-2)18-17(25-22(8,9)26-18)16(15-14-23-21(6,7)24-15)27-30(10,11)20(3,4)5/h15-19H,12-14H2,1-11H3/t15-,16+,17+,18-/m1/s1
InChIKeyFAOCXVZYANSEHM-VSZNYVQBSA-N
MW480.81 g/mol
LogP5.88
Rot. Bonds9

About [(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane

[(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane (PubChem CID 11477170) has the molecular formula C22H44O5S2Si and a molecular weight of 480.81 g/mol. Its IUPAC name is [(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane
PubChem CID11477170
Molecular FormulaC22H44O5S2Si
Molecular Weight480.81 g/mol
Exact Mass480.24
IUPAC Name[(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane
SMILESCCSC(SCC)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H44O5S2Si/c1-12-28-19(29-13-2)18-17(25-22(8,9)26-18)16(15-14-23-21(6,7)24-15)27-30(10,11)20(3,4)5/h15-19H,12-14H2,1-11H3/t15-,16+,17+,18-/m1/s1
InChIKeyFAOCXVZYANSEHM-VSZNYVQBSA-N
XLogP5.88
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.81
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane (CID 11477170) is [(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane is CCSC(SCC)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane?
The InChIKey is FAOCXVZYANSEHM-VSZNYVQBSA-N. The full InChI is InChI=1S/C22H44O5S2Si/c1-12-28-19(29-13-2)18-17(25-22(8,9)26-18)16(15-14-23-21(6,7)24-15)27-30(10,11)20(3,4)5/h15-19H,12-14H2,1-11H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of [(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane?
[(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane has a molecular weight of 480.81 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11477170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).