(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one

C21H34O4SSi — CID 100950607

IUPAC(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
SMILESCC(C)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O4SSi/c1-15(2)13-17-19(25-27(6,7)21(3,4)5)14-18(22)20(17)26(23,24)16-11-9-8-10-12-16/h8-12,15,17,19-20H,13-14H2,1-7H3/t17-,19-,20+/m0/s1
InChIKeyLJQASQGOVVNEDH-YSIASYRMSA-N
MW410.65 g/mol
LogP4.85
Rot. Bonds6

About (2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one

(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one (PubChem CID 100950607) has the molecular formula C21H34O4SSi and a molecular weight of 410.65 g/mol. Its IUPAC name is (2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
PubChem CID100950607
Molecular FormulaC21H34O4SSi
Molecular Weight410.65 g/mol
Exact Mass410.19
IUPAC Name(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
SMILESCC(C)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O4SSi/c1-15(2)13-17-19(25-27(6,7)21(3,4)5)14-18(22)20(17)26(23,24)16-11-9-8-10-12-16/h8-12,15,17,19-20H,13-14H2,1-7H3/t17-,19-,20+/m0/s1
InChIKeyLJQASQGOVVNEDH-YSIASYRMSA-N
XLogP4.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one?
The IUPAC name of (2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one (CID 100950607) is (2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one?
The canonical SMILES for (2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one is CC(C)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one?
The InChIKey is LJQASQGOVVNEDH-YSIASYRMSA-N. The full InChI is InChI=1S/C21H34O4SSi/c1-15(2)13-17-19(25-27(6,7)21(3,4)5)14-18(22)20(17)26(23,24)16-11-9-8-10-12-16/h8-12,15,17,19-20H,13-14H2,1-7H3/t17-,19-,20+/m0/s1.
What are the key properties of (2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one?
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one has a molecular weight of 410.65 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one is sourced from PubChem (CID 100950607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).