[(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate

C39H50O5SSi2 — CID 158909340

IUPAC[(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate
SMILESCC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@@H]1[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)C[C@H]1OS(C)(=O)=O
InChIInChI=1S/C39H50O5SSi2/c1-38(2,3)36(43-46(29-20-12-8-13-21-29)30-22-14-9-15-23-30)33-28-34(42-45(7,40)41)35(33)37(39(4,5)6)44-47(31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-27,33-37,46-47H,28H2,1-7H3/t33-,34+,35+,36?,37?/m0/s1
InChIKeyJGLDJQFWOYCDBZ-WHCHFRTKSA-N
MW687.06 g/mol
LogP4.91
Rot. Bonds12

About [(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate

[(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate (PubChem CID 158909340) has the molecular formula C39H50O5SSi2 and a molecular weight of 687.06 g/mol. Its IUPAC name is [(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate
PubChem CID158909340
Molecular FormulaC39H50O5SSi2
Molecular Weight687.06 g/mol
Exact Mass686.29
IUPAC Name[(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate
SMILESCC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@@H]1[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)C[C@H]1OS(C)(=O)=O
InChIInChI=1S/C39H50O5SSi2/c1-38(2,3)36(43-46(29-20-12-8-13-21-29)30-22-14-9-15-23-30)33-28-34(42-45(7,40)41)35(33)37(39(4,5)6)44-47(31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-27,33-37,46-47H,28H2,1-7H3/t33-,34+,35+,36?,37?/m0/s1
InChIKeyJGLDJQFWOYCDBZ-WHCHFRTKSA-N
XLogP4.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.06
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate?
The IUPAC name of [(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate (CID 158909340) is [(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate.
What is the SMILES notation for [(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate?
The canonical SMILES for [(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate is CC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@@H]1[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)C[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate?
The InChIKey is JGLDJQFWOYCDBZ-WHCHFRTKSA-N. The full InChI is InChI=1S/C39H50O5SSi2/c1-38(2,3)36(43-46(29-20-12-8-13-21-29)30-22-14-9-15-23-30)33-28-34(42-45(7,40)41)35(33)37(39(4,5)6)44-47(31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-27,33-37,46-47H,28H2,1-7H3/t33-,34+,35+,36?,37?/m0/s1.
What are the key properties of [(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate?
[(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate has a molecular weight of 687.06 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl] methanesulfonate is sourced from PubChem (CID 158909340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).