cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one

C23H36O5SSi — CID 46894315

IUPACcis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@H]1CCCC(=O)[C@]1(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O5SSi/c1-18(24)17-19-11-10-14-21(25)23(19,15-16-28-30(5,6)22(2,3)4)29(26,27)20-12-8-7-9-13-20/h7-9,12-13,19H,10-11,14-17H2,1-6H3/t19-,23-/m1/s1
InChIKeyRODNZSKGUJBNMZ-AUSIDOKSSA-N
MW452.69 g/mol
LogP4.96
Rot. Bonds8

About cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one

cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one (PubChem CID 46894315) has the molecular formula C23H36O5SSi and a molecular weight of 452.69 g/mol. Its IUPAC name is cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one
PubChem CID46894315
Molecular FormulaC23H36O5SSi
Molecular Weight452.69 g/mol
Exact Mass452.21
IUPAC Namecis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@H]1CCCC(=O)[C@]1(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O5SSi/c1-18(24)17-19-11-10-14-21(25)23(19,15-16-28-30(5,6)22(2,3)4)29(26,27)20-12-8-7-9-13-20/h7-9,12-13,19H,10-11,14-17H2,1-6H3/t19-,23-/m1/s1
InChIKeyRODNZSKGUJBNMZ-AUSIDOKSSA-N
XLogP4.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.69
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one (CID 46894315) is cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one is CC(=O)C[C@H]1CCCC(=O)[C@]1(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one?
The InChIKey is RODNZSKGUJBNMZ-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H36O5SSi/c1-18(24)17-19-11-10-14-21(25)23(19,15-16-28-30(5,6)22(2,3)4)29(26,27)20-12-8-7-9-13-20/h7-9,12-13,19H,10-11,14-17H2,1-6H3/t19-,23-/m1/s1.
What are the key properties of cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one?
cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one has a molecular weight of 452.69 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 46894315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).