(4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one

C20H30O4SSi — CID 11036671

IUPAC(4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C20H30O4SSi/c1-14-15(2)19(21)18(25(22,23)16-11-9-8-10-12-16)13-17(14)24-26(6,7)20(3,4)5/h8-15,17H,1-7H3/t14-,15-,17+/m1/s1
InChIKeyFNZCCXNPWBDCOA-INMHGKMJSA-N
MW394.61 g/mol
LogP4.59
Rot. Bonds4

About (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one

(4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one (PubChem CID 11036671) has the molecular formula C20H30O4SSi and a molecular weight of 394.61 g/mol. Its IUPAC name is (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
PubChem CID11036671
Molecular FormulaC20H30O4SSi
Molecular Weight394.61 g/mol
Exact Mass394.16
IUPAC Name(4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C20H30O4SSi/c1-14-15(2)19(21)18(25(22,23)16-11-9-8-10-12-16)13-17(14)24-26(6,7)20(3,4)5/h8-15,17H,1-7H3/t14-,15-,17+/m1/s1
InChIKeyFNZCCXNPWBDCOA-INMHGKMJSA-N
XLogP4.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one (CID 11036671) is (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one is C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)C(=O)[C@@H]1C.
What is the InChIKey of (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one?
The InChIKey is FNZCCXNPWBDCOA-INMHGKMJSA-N. The full InChI is InChI=1S/C20H30O4SSi/c1-14-15(2)19(21)18(25(22,23)16-11-9-8-10-12-16)13-17(14)24-26(6,7)20(3,4)5/h8-15,17H,1-7H3/t14-,15-,17+/m1/s1.
What are the key properties of (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one?
(4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one has a molecular weight of 394.61 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11036671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).