trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one

C26H46O4SSi2 — CID 11627631

IUPACtrans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one
SMILESCC[Si](CC)(CC)OCC[C@@H]1C(S(=O)c2ccccc2)C(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O4SSi2/c1-9-33(10-2,11-3)29-20-19-22-24(30-32(7,8)26(4,5)6)18-17-23(27)25(22)31(28)21-15-13-12-14-16-21/h12-16,22,24-25H,9-11,17-20H2,1-8H3/t22-,24-,25?,31?/m0/s1
InChIKeyLMZOPAXZSDNXLN-GZXWCDRHSA-N
MW510.89 g/mol
LogP6.94
Rot. Bonds11

About trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one

trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one (PubChem CID 11627631) has the molecular formula C26H46O4SSi2 and a molecular weight of 510.89 g/mol. Its IUPAC name is trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one
PubChem CID11627631
Molecular FormulaC26H46O4SSi2
Molecular Weight510.89 g/mol
Exact Mass510.27
IUPAC Nametrans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one
SMILESCC[Si](CC)(CC)OCC[C@@H]1C(S(=O)c2ccccc2)C(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O4SSi2/c1-9-33(10-2,11-3)29-20-19-22-24(30-32(7,8)26(4,5)6)18-17-23(27)25(22)31(28)21-15-13-12-14-16-21/h12-16,22,24-25H,9-11,17-20H2,1-8H3/t22-,24-,25?,31?/m0/s1
InChIKeyLMZOPAXZSDNXLN-GZXWCDRHSA-N
XLogP6.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.89
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-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

Related Compounds

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
CID 11146868
trans-(4S,5R)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-triethylsilyloxyethyl)cyclohexan-1-one
CID 11598697
cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one
CID 46894315
4-[Tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one
CID 139608757
3-(Benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
CID 161331268
6-[Tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one
CID 10254334
(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one
CID 10365166
(8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one
CID 10974014
trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 11395377
trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 11421311
8-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]octane-2,4-dione
CID 11464028

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one?
The IUPAC name of trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one (CID 11627631) is trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one.
What is the SMILES notation for trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one?
The canonical SMILES for trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one is CC[Si](CC)(CC)OCC[C@@H]1C(S(=O)c2ccccc2)C(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one?
The InChIKey is LMZOPAXZSDNXLN-GZXWCDRHSA-N. The full InChI is InChI=1S/C26H46O4SSi2/c1-9-33(10-2,11-3)29-20-19-22-24(30-32(7,8)26(4,5)6)18-17-23(27)25(22)31(28)21-15-13-12-14-16-21/h12-16,22,24-25H,9-11,17-20H2,1-8H3/t22-,24-,25?,31?/m0/s1.
What are the key properties of trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one?
trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one has a molecular weight of 510.89 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-triethylsilyloxyethyl)cyclohexan-1-one is sourced from PubChem (CID 11627631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).