[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol

C22H36O3S2Si — CID 11503094

IUPAC[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(SCCCS2)[C@H](CO)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H36O3S2Si/c1-21(2,3)28(4,5)25-19-14-22(26-12-9-13-27-22)18(15-23)20(19)24-16-17-10-7-6-8-11-17/h6-8,10-11,18-20,23H,9,12-16H2,1-5H3/t18-,19+,20-/m1/s1
InChIKeyJSWQXIKLLSDVHA-HSALFYBXSA-N
MW440.75 g/mol
LogP5.54
Rot. Bonds6

About [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol

[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol (PubChem CID 11503094) has the molecular formula C22H36O3S2Si and a molecular weight of 440.75 g/mol. Its IUPAC name is [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol
PubChem CID11503094
Molecular FormulaC22H36O3S2Si
Molecular Weight440.75 g/mol
Exact Mass440.19
IUPAC Name[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(SCCCS2)[C@H](CO)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H36O3S2Si/c1-21(2,3)28(4,5)25-19-14-22(26-12-9-13-27-22)18(15-23)20(19)24-16-17-10-7-6-8-11-17/h6-8,10-11,18-20,23H,9,12-16H2,1-5H3/t18-,19+,20-/m1/s1
InChIKeyJSWQXIKLLSDVHA-HSALFYBXSA-N
XLogP5.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol
CID 135010399
(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 10875413
(Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol
CID 11168727
(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
CID 11491353
(8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol
CID 11655106
(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
CID 25135555
tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane
CID 59051918
tert-butyl-dimethyl-[[(2S,3R,4R)-3-phenylmethoxy-4-(trityloxymethyl)-6,10-dithiaspiro[4.5]decan-2-yl]oxy]silane
CID 92009920
(8R,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 100948350
[(2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol
CID 101374861
(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 102505081
(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol
CID 102505082

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol?
The IUPAC name of [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol (CID 11503094) is [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol.
What is the SMILES notation for [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol?
The canonical SMILES for [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol is CC(C)(C)[Si](C)(C)O[C@H]1CC2(SCCCS2)[C@H](CO)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol?
The InChIKey is JSWQXIKLLSDVHA-HSALFYBXSA-N. The full InChI is InChI=1S/C22H36O3S2Si/c1-21(2,3)28(4,5)25-19-14-22(26-12-9-13-27-22)18(15-23)20(19)24-16-17-10-7-6-8-11-17/h6-8,10-11,18-20,23H,9,12-16H2,1-5H3/t18-,19+,20-/m1/s1.
What are the key properties of [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol?
[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol has a molecular weight of 440.75 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol is sourced from PubChem (CID 11503094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).