[(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate

C31H54O10Si — CID 134882617

IUPAC[(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]3C[C@H](OC(=O)C(C)(C)C)[C@@H](C(O)C(=O)C(C)(C)C)O[C@H]3C[C@H]2O1
InChIInChI=1S/C31H54O10Si/c1-17(32)36-23-16-22(41-42(12,13)30(8,9)10)31(11)21(39-23)15-18-19(40-31)14-20(38-27(35)29(5,6)7)25(37-18)24(33)26(34)28(2,3)4/h18-25,33H,14-16H2,1-13H3/t18-,19+,20-,21+,22-,23+,24?,25-,31+/m0/s1
InChIKeyHXFBLYKEQXPTNZ-LFTNWLDJSA-N
MW614.85 g/mol
LogP4.69
Rot. Bonds6

About [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate

[(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate (PubChem CID 134882617) has the molecular formula C31H54O10Si and a molecular weight of 614.85 g/mol. Its IUPAC name is [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate
PubChem CID134882617
Molecular FormulaC31H54O10Si
Molecular Weight614.85 g/mol
Exact Mass614.35
IUPAC Name[(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]3C[C@H](OC(=O)C(C)(C)C)[C@@H](C(O)C(=O)C(C)(C)C)O[C@H]3C[C@H]2O1
InChIInChI=1S/C31H54O10Si/c1-17(32)36-23-16-22(41-42(12,13)30(8,9)10)31(11)21(39-23)15-18-19(40-31)14-20(38-27(35)29(5,6)7)25(37-18)24(33)26(34)28(2,3)4/h18-25,33H,14-16H2,1-13H3/t18-,19+,20-,21+,22-,23+,24?,25-,31+/m0/s1
InChIKeyHXFBLYKEQXPTNZ-LFTNWLDJSA-N
XLogP4.69
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.85
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(2S,4R,5R)-2-[(4aR,5R,8R)-5-hydroxy-6-(hydroxymethyl)-8-methoxy-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]dioxin-4-yl]-6-[(2R,3S)-3,4-dihydroxybutan-2-yl]-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 117946607
2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-hydroxy-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid
CID 157445872
(3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 177078492
(3S,5R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 177078493
(4R,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylic acid
CID 11048613
(4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylic acid
CID 11059392
methyl (4R,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate
CID 11059626
methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate
CID 11070615
[(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate
CID 11556453
ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
CID 11958171

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate (CID 134882617) is [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate is CC(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]3C[C@H](OC(=O)C(C)(C)C)[C@@H](C(O)C(=O)C(C)(C)C)O[C@H]3C[C@H]2O1.
What is the InChIKey of [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate?
The InChIKey is HXFBLYKEQXPTNZ-LFTNWLDJSA-N. The full InChI is InChI=1S/C31H54O10Si/c1-17(32)36-23-16-22(41-42(12,13)30(8,9)10)31(11)21(39-23)15-18-19(40-31)14-20(38-27(35)29(5,6)7)25(37-18)24(33)26(34)28(2,3)4/h18-25,33H,14-16H2,1-13H3/t18-,19+,20-,21+,22-,23+,24?,25-,31+/m0/s1.
What are the key properties of [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate?
[(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate has a molecular weight of 614.85 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134882617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).