(2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid

C56H94O13S2Si2 — CID 25169620

IUPAC(2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid
SMILESCC[C@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](OCOC)C(C)(C)C1([C@H](O)[C@@H](C[C@@H]2C[C@H]([C@H](OCOCC[Si](C)(C)C)C(=O)O)OC(C)(C)O2)OC)SCCCS1)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H94O13S2Si2/c1-16-41(37-67-73(53(3,4)5,44-24-19-17-20-25-44)45-26-21-18-22-27-45)32-40(2)46(57)33-42(62-11)36-49(65-38-61-10)54(6,7)56(70-29-23-30-71-56)51(58)48(63-12)35-43-34-47(69-55(8,9)68-43)50(52(59)60)66-39-64-28-31-72(13,14)15/h17-22,24-27,32,41-43,46-51,57-58H,16,23,28-31,33-39H2,1-15H3,(H,59,60)/b40-32-/t41-,42-,43+,46+,47-,48-,49+,50+,51-/m1/s1
InChIKeyHASSRPWQNDVKNA-YJSHZEDUSA-N
MW1095.66 g/mol
LogP9.73
Rot. Bonds31

About (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid

(2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid (PubChem CID 25169620) has the molecular formula C56H94O13S2Si2 and a molecular weight of 1095.66 g/mol. Its IUPAC name is (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid
PubChem CID25169620
Molecular FormulaC56H94O13S2Si2
Molecular Weight1095.66 g/mol
Exact Mass1094.57
IUPAC Name(2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid
SMILESCC[C@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](OCOC)C(C)(C)C1([C@H](O)[C@@H](C[C@@H]2C[C@H]([C@H](OCOCC[Si](C)(C)C)C(=O)O)OC(C)(C)O2)OC)SCCCS1)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H94O13S2Si2/c1-16-41(37-67-73(53(3,4)5,44-24-19-17-20-25-44)45-26-21-18-22-27-45)32-40(2)46(57)33-42(62-11)36-49(65-38-61-10)54(6,7)56(70-29-23-30-71-56)51(58)48(63-12)35-43-34-47(69-55(8,9)68-43)50(52(59)60)66-39-64-28-31-72(13,14)15/h17-22,24-27,32,41-43,46-51,57-58H,16,23,28-31,33-39H2,1-15H3,(H,59,60)/b40-32-/t41-,42-,43+,46+,47-,48-,49+,50+,51-/m1/s1
InChIKeyHASSRPWQNDVKNA-YJSHZEDUSA-N
XLogP9.73
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.66
LogP ≤ 59.73
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid with MolForge

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Related Compounds

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
(Z,2S,3R,5S,7R,8S,9S,11S,13R,15S,18R)-8-[tert-butyl(dimethyl)silyl]oxy-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-9,15-dihydroxy-3,7,13-trimethoxy-2,11-bis(methoxymethoxy)-10,10,16-trimethylicos-16-enoic acid
CID 46944329
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 51355124
2-[(2S,3S,4S,6S)-6-[[(2R,4R,6R)-6-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-methylbutan-2-yl]-2-methoxy-4-methyl-3-oxooxan-2-yl]methyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
CID 60153049
ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate
CID 11083215
(6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
CID 11104413
dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate
CID 11115763
(1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one
CID 25169621
methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate
CID 25172712
(3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one
CID 46944348
(4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one
CID 54768618
methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate
CID 56590488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid?
The IUPAC name of (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid (CID 25169620) is (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid.
What is the SMILES notation for (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid?
The canonical SMILES for (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid is CC[C@H](/C=C(/C)[C@@H](O)C[C@H](C[C@H](OCOC)C(C)(C)C1([C@H](O)[C@@H](C[C@@H]2C[C@H]([C@H](OCOCC[Si](C)(C)C)C(=O)O)OC(C)(C)O2)OC)SCCCS1)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid?
The InChIKey is HASSRPWQNDVKNA-YJSHZEDUSA-N. The full InChI is InChI=1S/C56H94O13S2Si2/c1-16-41(37-67-73(53(3,4)5,44-24-19-17-20-25-44)45-26-21-18-22-27-45)32-40(2)46(57)33-42(62-11)36-49(65-38-61-10)54(6,7)56(70-29-23-30-71-56)51(58)48(63-12)35-43-34-47(69-55(8,9)68-43)50(52(59)60)66-39-64-28-31-72(13,14)15/h17-22,24-27,32,41-43,46-51,57-58H,16,23,28-31,33-39H2,1-15H3,(H,59,60)/b40-32-/t41-,42-,43+,46+,47-,48-,49+,50+,51-/m1/s1.
What are the key properties of (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid?
(2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid has a molecular weight of 1095.66 g/mol, XLogP of 9.73, 31 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-5-methoxy-3-(methoxymethoxy)-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetic acid is sourced from PubChem (CID 25169620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).