1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol

C25H44O3SSi2 — CID 19000616

IUPAC1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol
SMILESCC(C)(C)[Si](C)(C)OC1CC=C(C(O)CSc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O3SSi2/c1-24(2,3)30(7,8)27-22-17-16-20(23(22)28-31(9,10)25(4,5)6)21(26)18-29-19-14-12-11-13-15-19/h11-16,21-23,26H,17-18H2,1-10H3
InChIKeyKEULHCXHZFHAIN-UHFFFAOYSA-N
MW480.86 g/mol
LogP7.25
Rot. Bonds8

About 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol

1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol (PubChem CID 19000616) has the molecular formula C25H44O3SSi2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol.

Molecular Properties

Compound Name1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol
PubChem CID19000616
Molecular FormulaC25H44O3SSi2
Molecular Weight480.86 g/mol
Exact Mass480.25
IUPAC Name1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol
SMILESCC(C)(C)[Si](C)(C)OC1CC=C(C(O)CSc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O3SSi2/c1-24(2,3)30(7,8)27-22-17-16-20(23(22)28-31(9,10)25(4,5)6)21(26)18-29-19-14-12-11-13-15-19/h11-16,21-23,26H,17-18H2,1-10H3
InChIKeyKEULHCXHZFHAIN-UHFFFAOYSA-N
XLogP7.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol?
The IUPAC name of 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol (CID 19000616) is 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol.
What is the SMILES notation for 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol?
The canonical SMILES for 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol is CC(C)(C)[Si](C)(C)OC1CC=C(C(O)CSc2ccccc2)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol?
The InChIKey is KEULHCXHZFHAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3SSi2/c1-24(2,3)30(7,8)27-22-17-16-20(23(22)28-31(9,10)25(4,5)6)21(26)18-29-19-14-12-11-13-15-19/h11-16,21-23,26H,17-18H2,1-10H3.
What are the key properties of 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol?
1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol has a molecular weight of 480.86 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanol is sourced from PubChem (CID 19000616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).