trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one

C25H42O2SSi — CID 11410930

IUPACtrans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one
SMILESCC(C)C[C@H]1CC(O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@@H]1CSc1ccccc1
InChIInChI=1S/C25H42O2SSi/c1-19(2)16-20-17-21(27-29(6,7)25(3,4)5)12-11-15-24(26)23(20)18-28-22-13-9-8-10-14-22/h8-10,13-14,19-21,23H,11-12,15-18H2,1-7H3/t20-,21?,23+/m0/s1
InChIKeyVEAWJVZWCHNLKM-AXUWQRLWSA-N
MW434.76 g/mol
LogP7.59
Rot. Bonds7

About trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one

trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one (PubChem CID 11410930) has the molecular formula C25H42O2SSi and a molecular weight of 434.76 g/mol. Its IUPAC name is trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one
PubChem CID11410930
Molecular FormulaC25H42O2SSi
Molecular Weight434.76 g/mol
Exact Mass434.27
IUPAC Nametrans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one
SMILESCC(C)C[C@H]1CC(O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@@H]1CSc1ccccc1
InChIInChI=1S/C25H42O2SSi/c1-19(2)16-20-17-21(27-29(6,7)25(3,4)5)12-11-15-24(26)23(20)18-28-22-13-9-8-10-14-22/h8-10,13-14,19-21,23H,11-12,15-18H2,1-7H3/t20-,21?,23+/m0/s1
InChIKeyVEAWJVZWCHNLKM-AXUWQRLWSA-N
XLogP7.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.76
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 11113711
(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
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
(2R,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanal
CID 134940383
2-Ethyl-3-[methoxy(phenylsulfanyl)(trimethylsilyl)methyl]cyclopentan-1-one
CID 13877242
(2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione
CID 59891836
4-[Tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one
CID 139608757
(4S,4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4,7,7,10a-tetramethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 10529464
(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
CID 10763009
2-[(2R,3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde
CID 10916241
(8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one
CID 10974014
methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate
CID 11080655

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one?
The IUPAC name of trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one (CID 11410930) is trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one.
What is the SMILES notation for trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one?
The canonical SMILES for trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one is CC(C)C[C@H]1CC(O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@@H]1CSc1ccccc1.
What is the InChIKey of trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one?
The InChIKey is VEAWJVZWCHNLKM-AXUWQRLWSA-N. The full InChI is InChI=1S/C25H42O2SSi/c1-19(2)16-20-17-21(27-29(6,7)25(3,4)5)12-11-15-24(26)23(20)18-28-22-13-9-8-10-14-22/h8-10,13-14,19-21,23H,11-12,15-18H2,1-7H3/t20-,21?,23+/m0/s1.
What are the key properties of trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one?
trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one has a molecular weight of 434.76 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)cyclooctan-1-one is sourced from PubChem (CID 11410930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).