1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one

C50H86O11Si2 — CID 134970405

IUPAC1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one
SMILESC=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OC2(CCCO2)O[C@H]1CC(=O)C[C@@H]1C[C@H]([C@H](CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C50H86O11Si2/c1-16-41-42(26-30-54-62(12,13)46(2,3)4)59-50(27-20-28-53-50)60-44(41)32-37(51)31-40-34-45(58-49(10,11)57-40)43(61-63(14,15)47(5,6)7)24-23-38-33-39(56-48(8,9)55-38)25-29-52-35-36-21-18-17-19-22-36/h16-19,21-22,38-45H,1,20,23-35H2,2-15H3/t38-,39+,40-,41+,42+,43+,44+,45-,50?/m1/s1
InChIKeyRXSOHONLPQESSS-NNNSQMNYSA-N
MW919.40 g/mol
LogP11.40
Rot. Bonds20

About 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one

1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one (PubChem CID 134970405) has the molecular formula C50H86O11Si2 and a molecular weight of 919.40 g/mol. Its IUPAC name is 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one
PubChem CID134970405
Molecular FormulaC50H86O11Si2
Molecular Weight919.40 g/mol
Exact Mass918.57
IUPAC Name1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one
SMILESC=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OC2(CCCO2)O[C@H]1CC(=O)C[C@@H]1C[C@H]([C@H](CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C50H86O11Si2/c1-16-41-42(26-30-54-62(12,13)46(2,3)4)59-50(27-20-28-53-50)60-44(41)32-37(51)31-40-34-45(58-49(10,11)57-40)43(61-63(14,15)47(5,6)7)24-23-38-33-39(56-48(8,9)55-38)25-29-52-35-36-21-18-17-19-22-36/h16-19,21-22,38-45H,1,20,23-35H2,2-15H3/t38-,39+,40-,41+,42+,43+,44+,45-,50?/m1/s1
InChIKeyRXSOHONLPQESSS-NNNSQMNYSA-N
XLogP11.40
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.40
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one with MolForge

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Related Compounds

sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155538545
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155533205
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
[(E,2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-en-3-yl] 2,2-dimethylpropanoate
CID 10876580
methyl 2-[(2R,3S,4S,6S)-3-methyl-6-(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 10885293
[(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate
CID 11061821
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
[(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate
CID 11158322
(E)-2-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)propyl]-1,3-dioxolan-2-yl]-2-methylhex-4-en-3-one
CID 11216570
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128
1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione
CID 11366586

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one?
The IUPAC name of 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one (CID 134970405) is 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one.
What is the SMILES notation for 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one?
The canonical SMILES for 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one is C=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OC2(CCCO2)O[C@H]1CC(=O)C[C@@H]1C[C@H]([C@H](CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one?
The InChIKey is RXSOHONLPQESSS-NNNSQMNYSA-N. The full InChI is InChI=1S/C50H86O11Si2/c1-16-41-42(26-30-54-62(12,13)46(2,3)4)59-50(27-20-28-53-50)60-44(41)32-37(51)31-40-34-45(58-49(10,11)57-40)43(61-63(14,15)47(5,6)7)24-23-38-33-39(56-48(8,9)55-38)25-29-52-35-36-21-18-17-19-22-36/h16-19,21-22,38-45H,1,20,23-35H2,2-15H3/t38-,39+,40-,41+,42+,43+,44+,45-,50?/m1/s1.
What are the key properties of 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one?
1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one has a molecular weight of 919.40 g/mol, XLogP of 11.40, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(7S,8S,9S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-9-yl]propan-2-one is sourced from PubChem (CID 134970405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).