(7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol

C25H34O3S2Si — CID 46180439

IUPAC(7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@@H](O)[C@@H](O)C12SCCCS2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34O3S2Si/c1-24(2,3)31(19-11-6-4-7-12-19,20-13-8-5-9-14-20)28-22-16-15-21(26)23(27)25(22)29-17-10-18-30-25/h4-9,11-14,21-23,26-27H,10,15-18H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyPWJWDPKIHPZMKD-DNVJHFABSA-N
MW474.76 g/mol
LogP4.01
Rot. Bonds4

About (7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol

(7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol (PubChem CID 46180439) has the molecular formula C25H34O3S2Si and a molecular weight of 474.76 g/mol. Its IUPAC name is (7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol.

Molecular Properties

Compound Name(7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol
PubChem CID46180439
Molecular FormulaC25H34O3S2Si
Molecular Weight474.76 g/mol
Exact Mass474.17
IUPAC Name(7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@@H](O)[C@@H](O)C12SCCCS2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34O3S2Si/c1-24(2,3)31(19-11-6-4-7-12-19,20-13-8-5-9-14-20)28-22-16-15-21(26)23(27)25(22)29-17-10-18-30-25/h4-9,11-14,21-23,26-27H,10,15-18H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyPWJWDPKIHPZMKD-DNVJHFABSA-N
XLogP4.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.76
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 6-O-(tert-butyldiphenylsilyl)-1-thio-beta-D-glucopyranoside
CID 14991429
(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)butan-2-ol
CID 134936237
[(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate
CID 135013978
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864
Methyl 6-O-(t-butyldiphenylsilyl)-1-thio-beta-D-galactopyranoside
CID 10718325
(3R,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol
CID 60038021
(3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol
CID 91226889
(2R,3S,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxane-3,4,5-triol
CID 10673293
(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxane-3,4,5-triol
CID 10718904
(2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(propylsulfanyl)pentane-2,3-diol
CID 11103174
(2S,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-1,1-bis(ethylsulfanyl)pentane-2,3,4-triol
CID 11271885
(2S,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxane-3,4,5-triol
CID 11397091

Frequently Asked Questions

What is the IUPAC name of (7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol?
The IUPAC name of (7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol (CID 46180439) is (7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol.
What is the SMILES notation for (7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol?
The canonical SMILES for (7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol is CC(C)(C)[Si](O[C@@H]1CC[C@@H](O)[C@@H](O)C12SCCCS2)(c1ccccc1)c1ccccc1.
What is the InChIKey of (7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol?
The InChIKey is PWJWDPKIHPZMKD-DNVJHFABSA-N. The full InChI is InChI=1S/C25H34O3S2Si/c1-24(2,3)31(19-11-6-4-7-12-19,20-13-8-5-9-14-20)28-22-16-15-21(26)23(27)25(22)29-17-10-18-30-25/h4-9,11-14,21-23,26-27H,10,15-18H2,1-3H3/t21-,22-,23-/m1/s1.
What are the key properties of (7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol?
(7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol has a molecular weight of 474.76 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol is sourced from PubChem (CID 46180439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).