[(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate

C56H100O10S2Si — CID 42600663

IUPAC[(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate
SMILESC=C(CC(O)C[C@@H](C)C[C@H]1OC(C)(C)O[C@H](CC2([C@@H](C)C[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)SCCCS2)[C@@H]1OCOC)[C@@H](OCOCc1ccccc1)[C@@H](C)C[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C56H100O10S2Si/c1-38(2)69(39(3)4,40(5)6)64-34-43(9)28-46(12)56(67-25-22-26-68-56)32-50-52(62-36-59-18)49(65-55(16,17)66-50)30-41(7)29-48(57)31-45(11)51(63-37-60-35-47-23-20-19-21-24-47)44(10)27-42(8)33-61-53(58)54(13,14)15/h19-21,23-24,38-44,46,48-52,57H,11,22,25-37H2,1-10,12-18H3/t41-,42-,43-,44+,46+,48?,49-,50-,51+,52-/m1/s1
InChIKeyISWIVURUDPFMNB-HUYSHHMNSA-N
MW1025.63 g/mol
LogP13.84
Rot. Bonds31

About [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate

[(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate (PubChem CID 42600663) has the molecular formula C56H100O10S2Si and a molecular weight of 1025.63 g/mol. Its IUPAC name is [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate
PubChem CID42600663
Molecular FormulaC56H100O10S2Si
Molecular Weight1025.63 g/mol
Exact Mass1024.65
IUPAC Name[(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate
SMILESC=C(CC(O)C[C@@H](C)C[C@H]1OC(C)(C)O[C@H](CC2([C@@H](C)C[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)SCCCS2)[C@@H]1OCOC)[C@@H](OCOCc1ccccc1)[C@@H](C)C[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C56H100O10S2Si/c1-38(2)69(39(3)4,40(5)6)64-34-43(9)28-46(12)56(67-25-22-26-68-56)32-50-52(62-36-59-18)49(65-55(16,17)66-50)30-41(7)29-48(57)31-45(11)51(63-37-60-35-47-23-20-19-21-24-47)44(10)27-42(8)33-61-53(58)54(13,14)15/h19-21,23-24,38-44,46,48-52,57H,11,22,25-37H2,1-10,12-18H3/t41-,42-,43-,44+,46+,48?,49-,50-,51+,52-/m1/s1
InChIKeyISWIVURUDPFMNB-HUYSHHMNSA-N
XLogP13.84
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.63
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(6R,8R,11S)-2-[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-2-hydroxy-5-methylhexyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10909094
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal
CID 10952295
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-3-yl]oxy-dimethylsilane
CID 11018085
2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate
CID 11445814
(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
(E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol
CID 23629187
(E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]butyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol
CID 23629260
(1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol
CID 25105597
(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol
CID 25105598
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273835
t-Butyldimethylsilyl 3,4,6-tri-O-acetyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273842
t-Butyldimethylsilyl 3,4,6-tri-O-acetyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-galactopyranoside
CID 45273852

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate (CID 42600663) is [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate is C=C(CC(O)C[C@@H](C)C[C@H]1OC(C)(C)O[C@H](CC2([C@@H](C)C[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)SCCCS2)[C@@H]1OCOC)[C@@H](OCOCc1ccccc1)[C@@H](C)C[C@@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate?
The InChIKey is ISWIVURUDPFMNB-HUYSHHMNSA-N. The full InChI is InChI=1S/C56H100O10S2Si/c1-38(2)69(39(3)4,40(5)6)64-34-43(9)28-46(12)56(67-25-22-26-68-56)32-50-52(62-36-59-18)49(65-55(16,17)66-50)30-41(7)29-48(57)31-45(11)51(63-37-60-35-47-23-20-19-21-24-47)44(10)27-42(8)33-61-53(58)54(13,14)15/h19-21,23-24,38-44,46,48-52,57H,11,22,25-37H2,1-10,12-18H3/t41-,42-,43-,44+,46+,48?,49-,50-,51+,52-/m1/s1.
What are the key properties of [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate?
[(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate has a molecular weight of 1025.63 g/mol, XLogP of 13.84, 31 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S,10R)-8-hydroxy-11-[(4R,5R,6R)-5-(methoxymethoxy)-2,2-dimethyl-6-[[2-[(2S,4R)-4-methyl-5-tri(propan-2-yl)silyloxypentan-2-yl]-1,3-dithian-2-yl]methyl]-1,3-dioxan-4-yl]-2,4,10-trimethyl-6-methylidene-5-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 42600663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).