[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol

C30H44O4S2Si — CID 11006229

IUPAC[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(SCCCS2)[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H44O4S2Si/c1-29(2,3)37(4,5)34-26-19-30(35-17-12-18-36-30)25(20-31)27(32-21-23-13-8-6-9-14-23)28(26)33-22-24-15-10-7-11-16-24/h6-11,13-16,25-28,31H,12,17-22H2,1-5H3/t25-,26+,27-,28-/m1/s1
InChIKeyRMCXWBZYFYGPGG-JUDWXZBOSA-N
MW560.90 g/mol
LogP7.13
Rot. Bonds9

About [(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol

[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol (PubChem CID 11006229) has the molecular formula C30H44O4S2Si and a molecular weight of 560.90 g/mol. Its IUPAC name is [(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
PubChem CID11006229
Molecular FormulaC30H44O4S2Si
Molecular Weight560.90 g/mol
Exact Mass560.25
IUPAC Name[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(SCCCS2)[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H44O4S2Si/c1-29(2,3)37(4,5)34-26-19-30(35-17-12-18-36-30)25(20-31)27(32-21-23-13-8-6-9-14-23)28(26)33-22-24-15-10-7-11-16-24/h6-11,13-16,25-28,31H,12,17-22H2,1-5H3/t25-,26+,27-,28-/m1/s1
InChIKeyRMCXWBZYFYGPGG-JUDWXZBOSA-N
XLogP7.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 10875413
(1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 10895373
(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol
CID 10898251
(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
(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol
CID 11813902
(8R,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 100948350
[(8R,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 100948352
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol
CID 135011295
(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
CID 138982694
tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)thio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786676
[(3S,4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-methylsulfanyl-3-phenylmethoxyoxan-2-yl]methanol
CID 58654852

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol?
The IUPAC name of [(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol (CID 11006229) is [(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol.
What is the SMILES notation for [(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol?
The canonical SMILES for [(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol is CC(C)(C)[Si](C)(C)O[C@H]1CC2(SCCCS2)[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol?
The InChIKey is RMCXWBZYFYGPGG-JUDWXZBOSA-N. The full InChI is InChI=1S/C30H44O4S2Si/c1-29(2,3)37(4,5)34-26-19-30(35-17-12-18-36-30)25(20-31)27(32-21-23-13-8-6-9-14-23)28(26)33-22-24-15-10-7-11-16-24/h6-11,13-16,25-28,31H,12,17-22H2,1-5H3/t25-,26+,27-,28-/m1/s1.
What are the key properties of [(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol?
[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol has a molecular weight of 560.90 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol is sourced from PubChem (CID 11006229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).