(8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol

C22H36O3S2Si — CID 11655106

IUPAC(8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(C[C@H](O)C1OCc1ccccc1)SCCCS2
InChIInChI=1S/C22H36O3S2Si/c1-21(2,3)28(4,5)25-19-15-22(26-12-9-13-27-22)14-18(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?/m0/s1
InChIKeyHSKQCPYTHOPZCY-NFBCFJMWSA-N
MW440.75 g/mol
LogP5.68
Rot. Bonds5

About (8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol

(8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol (PubChem CID 11655106) has the molecular formula C22H36O3S2Si and a molecular weight of 440.75 g/mol. Its IUPAC name is (8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol.

Molecular Properties

Compound Name(8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol
PubChem CID11655106
Molecular FormulaC22H36O3S2Si
Molecular Weight440.75 g/mol
Exact Mass440.19
IUPAC Name(8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(C[C@H](O)C1OCc1ccccc1)SCCCS2
InChIInChI=1S/C22H36O3S2Si/c1-21(2,3)28(4,5)25-19-15-22(26-12-9-13-27-22)14-18(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?/m0/s1
InChIKeyHSKQCPYTHOPZCY-NFBCFJMWSA-N
XLogP5.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 55.68
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

D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol
CID 134927398
(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
(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-ol
CID 10528669
(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 10875413
(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
(2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
CID 10972058
[(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
(2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol
CID 11050449
(1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol
CID 11145605
(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

Frequently Asked Questions

What is the IUPAC name of (8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol?
The IUPAC name of (8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol (CID 11655106) is (8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol.
What is the SMILES notation for (8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol?
The canonical SMILES for (8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol is CC(C)(C)[Si](C)(C)O[C@H]1CC2(C[C@H](O)C1OCc1ccccc1)SCCCS2.
What is the InChIKey of (8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol?
The InChIKey is HSKQCPYTHOPZCY-NFBCFJMWSA-N. The full InChI is InChI=1S/C22H36O3S2Si/c1-21(2,3)28(4,5)25-19-15-22(26-12-9-13-27-22)14-18(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?/m0/s1.
What are the key properties of (8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol?
(8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol has a molecular weight of 440.75 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol is sourced from PubChem (CID 11655106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).