3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol

C47H76O8S2Si2 — CID 102378656

IUPAC3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol
SMILESC[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C1(CCC(O)C2(CC[C@H]3COC(C)(C)O3)SCCCS2)OCCO1
InChIInChI=1S/C47H76O8S2Si2/c1-35(46(49-27-28-50-46)25-24-42(48)47(56-29-18-30-57-47)26-23-36-33-51-45(8,9)54-36)31-40-41(55-58(10,11)43(2,3)4)32-37(53-40)34-52-59(44(5,6)7,38-19-14-12-15-20-38)39-21-16-13-17-22-39/h12-17,19-22,35-37,40-42,48H,18,23-34H2,1-11H3/t35-,36-,37+,40-,41-,42?/m0/s1
InChIKeyZUIDFAJJPHNRET-ARDGHBHVSA-N
MW889.42 g/mol
LogP9.52
Rot. Bonds17

About 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol

3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol (PubChem CID 102378656) has the molecular formula C47H76O8S2Si2 and a molecular weight of 889.42 g/mol. Its IUPAC name is 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol
PubChem CID102378656
Molecular FormulaC47H76O8S2Si2
Molecular Weight889.42 g/mol
Exact Mass888.45
IUPAC Name3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol
SMILESC[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C1(CCC(O)C2(CC[C@H]3COC(C)(C)O3)SCCCS2)OCCO1
InChIInChI=1S/C47H76O8S2Si2/c1-35(46(49-27-28-50-46)25-24-42(48)47(56-29-18-30-57-47)26-23-36-33-51-45(8,9)54-36)31-40-41(55-58(10,11)43(2,3)4)32-37(53-40)34-52-59(44(5,6)7,38-19-14-12-15-20-38)39-21-16-13-17-22-39/h12-17,19-22,35-37,40-42,48H,18,23-34H2,1-11H3/t35-,36-,37+,40-,41-,42?/m0/s1
InChIKeyZUIDFAJJPHNRET-ARDGHBHVSA-N
XLogP9.52
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.42
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol with MolForge

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Related Compounds

(2S,4S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxyhexan-2-ol
CID 10975003
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
CID 11071805
3-[2-[(2R)-1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11216757
CID 11331313
CID 11331313
CID 11490834
CID 11490834
(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dithiolan-2-yl)-6-(2-methoxyethoxymethoxy)-3-[2-(2-methoxyethoxymethoxy)ethyl]hexan-2-ol
CID 44235464
(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dithian-2-yl]butan-2-ol
CID 134878532
(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol
CID 72713815
(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol
CID 10898068
3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11158804
tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane
CID 11248992
[(4R,5S,6R)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy-tert-butyl-diphenylsilane
CID 11297546

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol?
The IUPAC name of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol (CID 102378656) is 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol?
The canonical SMILES for 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol is C[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C1(CCC(O)C2(CC[C@H]3COC(C)(C)O3)SCCCS2)OCCO1.
What is the InChIKey of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol?
The InChIKey is ZUIDFAJJPHNRET-ARDGHBHVSA-N. The full InChI is InChI=1S/C47H76O8S2Si2/c1-35(46(49-27-28-50-46)25-24-42(48)47(56-29-18-30-57-47)26-23-36-33-51-45(8,9)54-36)31-40-41(55-58(10,11)43(2,3)4)32-37(53-40)34-52-59(44(5,6)7,38-19-14-12-15-20-38)39-21-16-13-17-22-39/h12-17,19-22,35-37,40-42,48H,18,23-34H2,1-11H3/t35-,36-,37+,40-,41-,42?/m0/s1.
What are the key properties of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol?
3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol has a molecular weight of 889.42 g/mol, XLogP of 9.52, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-ol is sourced from PubChem (CID 102378656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).