(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

C46H76O9S2Si — CID 10909094

IUPAC(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
SMILESCOC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](C[C@H](O)CC3=CC(=O)O[C@@]4(C[C@H](C)CC[C@H]4C(C)C)O3)O[Si](C)(C)C(C)(C)C)SCCCS2)C1
InChIInChI=1S/C46H76O9S2Si/c1-32(2)39-20-19-33(3)26-45(39)53-36(25-41(48)54-45)23-35(47)24-40(55-58(11,12)42(4,5)6)43(7,8)46(56-21-16-22-57-46)29-37-27-44(49-9,50-10)28-38(52-37)31-51-30-34-17-14-13-15-18-34/h13-15,17-18,25,32-33,35,37-40,47H,16,19-24,26-31H2,1-12H3/t33-,35-,37+,38-,39+,40+,45-/m1/s1
InChIKeyCSSFLDMCFKOANP-DFSAPKFHSA-N
MW865.32 g/mol
LogP10.50
Rot. Bonds17

About (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

(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 (PubChem CID 10909094) has the molecular formula C46H76O9S2Si and a molecular weight of 865.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10909094
Molecular FormulaC46H76O9S2Si
Molecular Weight865.32 g/mol
Exact Mass864.47
IUPAC Name(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
SMILESCOC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](C[C@H](O)CC3=CC(=O)O[C@@]4(C[C@H](C)CC[C@H]4C(C)C)O3)O[Si](C)(C)C(C)(C)C)SCCCS2)C1
InChIInChI=1S/C46H76O9S2Si/c1-32(2)39-20-19-33(3)26-45(39)53-36(25-41(48)54-45)23-35(47)24-40(55-58(11,12)42(4,5)6)43(7,8)46(56-21-16-22-57-46)29-37-27-44(49-9,50-10)28-38(52-37)31-51-30-34-17-14-13-15-18-34/h13-15,17-18,25,32-33,35,37-40,47H,16,19-24,26-31H2,1-12H3/t33-,35-,37+,38-,39+,40+,45-/m1/s1
InChIKeyCSSFLDMCFKOANP-DFSAPKFHSA-N
XLogP10.50
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.32
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-1-[2-[[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]propan-2-ol
CID 134874922
(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-methylpentan-1-ol
CID 139057662
(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-methylpentan-1-ol
CID 139057663
(6R,8R,11S)-2-[(2R,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 10887422
(2S)-1-[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol
CID 11146902
(2S)-1-[2-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-enyl]-1,3-dithian-2-yl]-5-[2-[(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentan-2-ol
CID 11228622
(2S,3S,4R)-1-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxan-2-yl]methyl]-1,3-dithian-2-yl]-3-methyl-8-phenylmethoxyoctane-2,4-diol
CID 11735394
(2S)-1-[(4S,6R)-6-[[(4R,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]propan-2-ol
CID 11814810
[(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
(2S,3R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2R,3S)-2-(methoxymethoxy)-3-(2-phenyl-1,3-dithian-2-yl)pentyl]-1,3-dithian-2-yl]pentyl]-1,3-dithian-2-yl]-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-en-2-ol
CID 44238430
(2S,3R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-1,3-dithian-2-yl]pentyl]-1,3-dithian-2-yl]-3-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]pent-4-en-2-ol
CID 44238864
(1R)-1-[2-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-1,3-dithian-2-yl]-2-[(2S,6S,8R)-8-(4-phenylmethoxybutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]ethanol
CID 177436903

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](C[C@H](O)CC3=CC(=O)O[C@@]4(C[C@H](C)CC[C@H]4C(C)C)O3)O[Si](C)(C)C(C)(C)C)SCCCS2)C1.
What is the InChIKey of (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?
The InChIKey is CSSFLDMCFKOANP-DFSAPKFHSA-N. The full InChI is InChI=1S/C46H76O9S2Si/c1-32(2)39-20-19-33(3)26-45(39)53-36(25-41(48)54-45)23-35(47)24-40(55-58(11,12)42(4,5)6)43(7,8)46(56-21-16-22-57-46)29-37-27-44(49-9,50-10)28-38(52-37)31-51-30-34-17-14-13-15-18-34/h13-15,17-18,25,32-33,35,37-40,47H,16,19-24,26-31H2,1-12H3/t33-,35-,37+,38-,39+,40+,45-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 865.32 g/mol, XLogP of 10.50, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10909094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).