[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate

C22H30O5SSi — CID 14379126

IUPAC[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate
SMILESC[C@@]1([C@]2(C)C(=O)[C@@H](OS(C)(=O)=O)C[C@H]2[Si](C)(C)c2ccccc2)C=CC(=O)CC1
InChIInChI=1S/C22H30O5SSi/c1-21(13-11-16(23)12-14-21)22(2)19(15-18(20(22)24)27-28(3,25)26)29(4,5)17-9-7-6-8-10-17/h6-11,13,18-19H,12,14-15H2,1-5H3/t18-,19+,21+,22-/m0/s1
InChIKeyZVAOFTVJVHSYCY-PSBKLILYSA-N
MW434.63 g/mol
LogP3.22
Rot. Bonds5

About [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate

[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate (PubChem CID 14379126) has the molecular formula C22H30O5SSi and a molecular weight of 434.63 g/mol. Its IUPAC name is [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate
PubChem CID14379126
Molecular FormulaC22H30O5SSi
Molecular Weight434.63 g/mol
Exact Mass434.16
IUPAC Name[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate
SMILESC[C@@]1([C@]2(C)C(=O)[C@@H](OS(C)(=O)=O)C[C@H]2[Si](C)(C)c2ccccc2)C=CC(=O)CC1
InChIInChI=1S/C22H30O5SSi/c1-21(13-11-16(23)12-14-21)22(2)19(15-18(20(22)24)27-28(3,25)26)29(4,5)17-9-7-6-8-10-17/h6-11,13,18-19H,12,14-15H2,1-5H3/t18-,19+,21+,22-/m0/s1
InChIKeyZVAOFTVJVHSYCY-PSBKLILYSA-N
XLogP3.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.22
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 [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate?
The IUPAC name of [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate (CID 14379126) is [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate.
What is the SMILES notation for [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate?
The canonical SMILES for [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate is C[C@@]1([C@]2(C)C(=O)[C@@H](OS(C)(=O)=O)C[C@H]2[Si](C)(C)c2ccccc2)C=CC(=O)CC1.
What is the InChIKey of [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate?
The InChIKey is ZVAOFTVJVHSYCY-PSBKLILYSA-N. The full InChI is InChI=1S/C22H30O5SSi/c1-21(13-11-16(23)12-14-21)22(2)19(15-18(20(22)24)27-28(3,25)26)29(4,5)17-9-7-6-8-10-17/h6-11,13,18-19H,12,14-15H2,1-5H3/t18-,19+,21+,22-/m0/s1.
What are the key properties of [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate?
[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate has a molecular weight of 434.63 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-methyl-3-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-2-oxocyclopentyl] methanesulfonate is sourced from PubChem (CID 14379126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).