[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate

C23H32O5SSi — CID 135047827

IUPAC[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate
SMILESCOC1=CC[C@](C)([C@]2(C)C(=O)[C@@H](OS(C)(=O)=O)C[C@H]2[Si](C)(C)c2ccccc2)C=C1
InChIInChI=1S/C23H32O5SSi/c1-22(14-12-17(27-3)13-15-22)23(2)20(16-19(21(23)24)28-29(4,25)26)30(5,6)18-10-8-7-9-11-18/h7-14,19-20H,15-16H2,1-6H3/t19-,20+,22+,23-/m0/s1
InChIKeyXWHLANJCVMXKOF-JVSAHFFESA-N
MW448.66 g/mol
LogP3.79
Rot. Bonds6

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

[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate (PubChem CID 135047827) has the molecular formula C23H32O5SSi and a molecular weight of 448.66 g/mol. Its IUPAC name is [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate
PubChem CID135047827
Molecular FormulaC23H32O5SSi
Molecular Weight448.66 g/mol
Exact Mass448.17
IUPAC Name[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate
SMILESCOC1=CC[C@](C)([C@]2(C)C(=O)[C@@H](OS(C)(=O)=O)C[C@H]2[Si](C)(C)c2ccccc2)C=C1
InChIInChI=1S/C23H32O5SSi/c1-22(14-12-17(27-3)13-15-22)23(2)20(16-19(21(23)24)28-29(4,25)26)30(5,6)18-10-8-7-9-11-18/h7-14,19-20H,15-16H2,1-6H3/t19-,20+,22+,23-/m0/s1
InChIKeyXWHLANJCVMXKOF-JVSAHFFESA-N
XLogP3.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 53.79
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-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate?
The IUPAC name of [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate (CID 135047827) is [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate.
What is the SMILES notation for [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate?
The canonical SMILES for [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate is COC1=CC[C@](C)([C@]2(C)C(=O)[C@@H](OS(C)(=O)=O)C[C@H]2[Si](C)(C)c2ccccc2)C=C1.
What is the InChIKey of [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate?
The InChIKey is XWHLANJCVMXKOF-JVSAHFFESA-N. The full InChI is InChI=1S/C23H32O5SSi/c1-22(14-12-17(27-3)13-15-22)23(2)20(16-19(21(23)24)28-29(4,25)26)30(5,6)18-10-8-7-9-11-18/h7-14,19-20H,15-16H2,1-6H3/t19-,20+,22+,23-/m0/s1.
What are the key properties of [(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate?
[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate has a molecular weight of 448.66 g/mol, XLogP of 3.79, 6 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-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate is sourced from PubChem (CID 135047827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).