[(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate

C22H36O4SSi — CID 10916881

IUPAC[(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate
SMILESCC(=O)OC[C@@H](C[C@@]1(O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C22H36O4SSi/c1-17(23)25-16-19(27-18-11-8-7-9-12-18)15-22(24)14-10-13-20(22)26-28(5,6)21(2,3)4/h7-9,11-12,19-20,24H,10,13-16H2,1-6H3/t19-,20+,22+/m1/s1
InChIKeyAWKDSCWIODUVPX-URVUXULASA-N
MW424.68 g/mol
LogP5.41
Rot. Bonds8

About [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate

[(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate (PubChem CID 10916881) has the molecular formula C22H36O4SSi and a molecular weight of 424.68 g/mol. Its IUPAC name is [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate
PubChem CID10916881
Molecular FormulaC22H36O4SSi
Molecular Weight424.68 g/mol
Exact Mass424.21
IUPAC Name[(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate
SMILESCC(=O)OC[C@@H](C[C@@]1(O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C22H36O4SSi/c1-17(23)25-16-19(27-18-11-8-7-9-12-18)15-22(24)14-10-13-20(22)26-28(5,6)21(2,3)4/h7-9,11-12,19-20,24H,10,13-16H2,1-6H3/t19-,20+,22+/m1/s1
InChIKeyAWKDSCWIODUVPX-URVUXULASA-N
XLogP5.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate 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

benzyl 6-O-t-butyldimethylsilyl-3,4-di-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129733987
benzyl 6-O-t-butyldimethylsilyl-3,4-di-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734058
[(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 134845501
(4-Hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate
CID 135299822
[(3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 11004371
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate
CID 11124494
[(3R,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 11133636
[(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate
CID 11283121
TBDMS(-6)Glc2Ac3Ac(b)-SPh
CID 11583639
[(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate
CID 14061495
(5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 73054699
[(2R,3R,5S,9S)-3-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 99772818

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate?
The IUPAC name of [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate (CID 10916881) is [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate.
What is the SMILES notation for [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate?
The canonical SMILES for [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate is CC(=O)OC[C@@H](C[C@@]1(O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C)Sc1ccccc1.
What is the InChIKey of [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate?
The InChIKey is AWKDSCWIODUVPX-URVUXULASA-N. The full InChI is InChI=1S/C22H36O4SSi/c1-17(23)25-16-19(27-18-11-8-7-9-12-18)15-22(24)14-10-13-20(22)26-28(5,6)21(2,3)4/h7-9,11-12,19-20,24H,10,13-16H2,1-6H3/t19-,20+,22+/m1/s1.
What are the key properties of [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate?
[(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate has a molecular weight of 424.68 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclopentyl]-2-phenylsulfanylpropyl] acetate is sourced from PubChem (CID 10916881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).