(2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol

C55H78O8S4Si — CID 56839681

IUPAC(2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol
SMILESCOc1ccc(COCC[C@H](O)[C@H](CC2([C@@H](C)C[C@@H](OC)C3(C[C@H](C[C@H](O)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC)SCCCS3)SCCCS2)OCc2ccccc2)cc1
InChIInChI=1S/C55H78O8S4Si/c1-42(54(64-31-17-32-65-54)38-51(62-40-43-19-11-8-12-20-43)50(57)29-30-61-39-44-25-27-46(58-5)28-26-44)35-52(60-7)55(66-33-18-34-67-55)37-47(59-6)36-45(56)41-63-68(53(2,3)4,48-21-13-9-14-22-48)49-23-15-10-16-24-49/h8-16,19-28,42,45,47,50-52,56-57H,17-18,29-41H2,1-7H3/t42-,45-,47-,50-,51-,52+/m0/s1
InChIKeySHQVOUGXEHRFSV-MWVRDQPISA-N
MW1023.57 g/mol
LogP10.85
Rot. Bonds27

About (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol

(2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol (PubChem CID 56839681) has the molecular formula C55H78O8S4Si and a molecular weight of 1023.57 g/mol. Its IUPAC name is (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol.

Molecular Properties

Compound Name(2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol
PubChem CID56839681
Molecular FormulaC55H78O8S4Si
Molecular Weight1023.57 g/mol
Exact Mass1022.43
IUPAC Name(2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol
SMILESCOc1ccc(COCC[C@H](O)[C@H](CC2([C@@H](C)C[C@@H](OC)C3(C[C@H](C[C@H](O)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC)SCCCS3)SCCCS2)OCc2ccccc2)cc1
InChIInChI=1S/C55H78O8S4Si/c1-42(54(64-31-17-32-65-54)38-51(62-40-43-19-11-8-12-20-43)50(57)29-30-61-39-44-25-27-46(58-5)28-26-44)35-52(60-7)55(66-33-18-34-67-55)37-47(59-6)36-45(56)41-63-68(53(2,3)4,48-21-13-9-14-22-48)49-23-15-10-16-24-49/h8-16,19-28,42,45,47,50-52,56-57H,17-18,29-41H2,1-7H3/t42-,45-,47-,50-,51-,52+/m0/s1
InChIKeySHQVOUGXEHRFSV-MWVRDQPISA-N
XLogP10.85
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.57
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol with MolForge

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Related Compounds

tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane
CID 56839028
(1R,3S)-1-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(ethoxymethoxy)-2-methoxypentyl]-1,3-dithian-2-yl]-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butan-1-ol
CID 46702337
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685
(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
CID 102089644
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol
CID 10747636
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
(2S,4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-6-methylheptane-1,2-diol
CID 71514828
(2R,3R)-3-[2-[(2R)-2,3-bis[[tert-butyl(diphenyl)silyl]oxy]propyl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
CID 15441858
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol?
The IUPAC name of (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol (CID 56839681) is (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol.
What is the SMILES notation for (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol?
The canonical SMILES for (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol is COc1ccc(COCC[C@H](O)[C@H](CC2([C@@H](C)C[C@@H](OC)C3(C[C@H](C[C@H](O)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC)SCCCS3)SCCCS2)OCc2ccccc2)cc1.
What is the InChIKey of (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol?
The InChIKey is SHQVOUGXEHRFSV-MWVRDQPISA-N. The full InChI is InChI=1S/C55H78O8S4Si/c1-42(54(64-31-17-32-65-54)38-51(62-40-43-19-11-8-12-20-43)50(57)29-30-61-39-44-25-27-46(58-5)28-26-44)35-52(60-7)55(66-33-18-34-67-55)37-47(59-6)36-45(56)41-63-68(53(2,3)4,48-21-13-9-14-22-48)49-23-15-10-16-24-49/h8-16,19-28,42,45,47,50-52,56-57H,17-18,29-41H2,1-7H3/t42-,45-,47-,50-,51-,52+/m0/s1.
What are the key properties of (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol?
(2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol has a molecular weight of 1023.57 g/mol, XLogP of 10.85, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol is sourced from PubChem (CID 56839681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).