(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

C60H88O10S4Si — CID 46702337

IUPAC(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
SMILESCCOCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](CC1([C@H](O)C[C@H](C)C2(C[C@H](OCc3ccccc3)[C@H](CCOCc3ccc(OC)cc3)OCOCC)SCCCS2)SCCCS1)OC
InChIInChI=1S/C60H88O10S4Si/c1-9-64-45-68-52(44-70-75(58(4,5)6,53-24-16-12-17-25-53)54-26-18-13-19-27-54)39-51(63-8)40-60(73-36-21-37-74-60)57(61)38-47(3)59(71-34-20-35-72-59)41-56(67-43-48-22-14-11-15-23-48)55(69-46-65-10-2)32-33-66-42-49-28-30-50(62-7)31-29-49/h11-19,22-31,47,51-52,55-57,61H,9-10,20-21,32-46H2,1-8H3/t47-,51-,52-,55-,56-,57+/m0/s1
InChIKeyGIIDBUYMFKDIFB-HZKWUJQFSA-N
MW1125.71 g/mol
LogP12.23
Rot. Bonds34

About (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

(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 (PubChem CID 46702337) has the molecular formula C60H88O10S4Si and a molecular weight of 1125.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46702337
Molecular FormulaC60H88O10S4Si
Molecular Weight1125.71 g/mol
Exact Mass1124.50
IUPAC Name(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
SMILESCCOCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](CC1([C@H](O)C[C@H](C)C2(C[C@H](OCc3ccccc3)[C@H](CCOCc3ccc(OC)cc3)OCOCC)SCCCS2)SCCCS1)OC
InChIInChI=1S/C60H88O10S4Si/c1-9-64-45-68-52(44-70-75(58(4,5)6,53-24-16-12-17-25-53)54-26-18-13-19-27-54)39-51(63-8)40-60(73-36-21-37-74-60)57(61)38-47(3)59(71-34-20-35-72-59)41-56(67-43-48-22-14-11-15-23-48)55(69-46-65-10-2)32-33-66-42-49-28-30-50(62-7)31-29-49/h11-19,22-31,47,51-52,55-57,61H,9-10,20-21,32-46H2,1-8H3/t47-,51-,52-,55-,56-,57+/m0/s1
InChIKeyGIIDBUYMFKDIFB-HZKWUJQFSA-N
XLogP12.23
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.71
LogP ≤ 512.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 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
(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
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685
(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
(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
CID 102089644
methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11081908
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](CC1([C@H](O)C[C@H](C)C2(C[C@H](OCc3ccccc3)[C@H](CCOCc3ccc(OC)cc3)OCOCC)SCCCS2)SCCCS1)OC.
What is the InChIKey of (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?
The InChIKey is GIIDBUYMFKDIFB-HZKWUJQFSA-N. The full InChI is InChI=1S/C60H88O10S4Si/c1-9-64-45-68-52(44-70-75(58(4,5)6,53-24-16-12-17-25-53)54-26-18-13-19-27-54)39-51(63-8)40-60(73-36-21-37-74-60)57(61)38-47(3)59(71-34-20-35-72-59)41-56(67-43-48-22-14-11-15-23-48)55(69-46-65-10-2)32-33-66-42-49-28-30-50(62-7)31-29-49/h11-19,22-31,47,51-52,55-57,61H,9-10,20-21,32-46H2,1-8H3/t47-,51-,52-,55-,56-,57+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1125.71 g/mol, XLogP of 12.23, 34 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46702337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).