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

C25H44O4S2Si — CID 164665848

IUPACtert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane
SMILESCCSC(SCC)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C25H44O4S2Si/c1-10-30-23(31-11-2)22(26-17-19-15-13-12-14-16-19)21(20-18-27-25(6,7)28-20)29-32(8,9)24(3,4)5/h12-16,20-23H,10-11,17-18H2,1-9H3/t20-,21+,22+/m0/s1
InChIKeyOXNOZPLPIJBHBJ-BHDDXSALSA-N
MW500.84 g/mol
LogP6.95
Rot. Bonds12

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

tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane (PubChem CID 164665848) has the molecular formula C25H44O4S2Si and a molecular weight of 500.84 g/mol. Its IUPAC name is tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane
PubChem CID164665848
Molecular FormulaC25H44O4S2Si
Molecular Weight500.84 g/mol
Exact Mass500.25
IUPAC Nametert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane
SMILESCCSC(SCC)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C25H44O4S2Si/c1-10-30-23(31-11-2)22(26-17-19-15-13-12-14-16-19)21(20-18-27-25(6,7)28-20)29-32(8,9)24(3,4)5/h12-16,20-23H,10-11,17-18H2,1-9H3/t20-,21+,22+/m0/s1
InChIKeyOXNOZPLPIJBHBJ-BHDDXSALSA-N
XLogP6.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.84
LogP ≤ 56.95
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 tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane (CID 164665848) is tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane is CCSC(SCC)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane?
The InChIKey is OXNOZPLPIJBHBJ-BHDDXSALSA-N. The full InChI is InChI=1S/C25H44O4S2Si/c1-10-30-23(31-11-2)22(26-17-19-15-13-12-14-16-19)21(20-18-27-25(6,7)28-20)29-32(8,9)24(3,4)5/h12-16,20-23H,10-11,17-18H2,1-9H3/t20-,21+,22+/m0/s1.
What are the key properties of tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane?
tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane has a molecular weight of 500.84 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)-2-phenylmethoxypropoxy]-dimethylsilane is sourced from PubChem (CID 164665848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).