dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate

C44H56O11Si — CID 134942453

IUPACdimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate
SMILESCOC(=O)C12O[C@]3(CCC[C@@H](OCc4ccccc4)[C@H](C)Cc4ccccc4)O[C@@H](C(=O)O[C@H]1[C@H]3OCc1ccccc1)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C44H56O11Si/c1-30(27-31-19-12-9-13-20-31)34(50-28-32-21-14-10-15-22-32)25-18-26-42-35(51-29-33-23-16-11-17-24-33)36-43(54-42,39(46)48-5)44(40(47)49-6,37(53-42)38(45)52-36)55-56(7,8)41(2,3)4/h9-17,19-24,30,34-37H,18,25-29H2,1-8H3/t30-,34-,35-,36+,37+,42+,43?,44-/m1/s1
InChIKeyQEDINSZEIFEDMS-KRNPDKAHSA-N
MW789.01 g/mol
LogP7.10
Rot. Bonds17

About dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate

dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate (PubChem CID 134942453) has the molecular formula C44H56O11Si and a molecular weight of 789.01 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate
PubChem CID134942453
Molecular FormulaC44H56O11Si
Molecular Weight789.01 g/mol
Exact Mass788.36
IUPAC Namedimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate
SMILESCOC(=O)C12O[C@]3(CCC[C@@H](OCc4ccccc4)[C@H](C)Cc4ccccc4)O[C@@H](C(=O)O[C@H]1[C@H]3OCc1ccccc1)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C44H56O11Si/c1-30(27-31-19-12-9-13-20-31)34(50-28-32-21-14-10-15-22-32)25-18-26-42-35(51-29-33-23-16-11-17-24-33)36-43(54-42,39(46)48-5)44(40(47)49-6,37(53-42)38(45)52-36)55-56(7,8)41(2,3)4/h9-17,19-24,30,34-37H,18,25-29H2,1-8H3/t30-,34-,35-,36+,37+,42+,43?,44-/m1/s1
InChIKeyQEDINSZEIFEDMS-KRNPDKAHSA-N
XLogP7.10
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.01
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate with MolForge

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Related Compounds

(6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-((E)-(4S,6S)-4,6-dimethyl-oct-2-enoyloxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid 3-benzyl ester
CID 44355861
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-benzoyloxy-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 460626
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Benzyloxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44323826
(6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(3-methylbutoxycarbonyl)-5-phenylmethoxycarbonyl-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid
CID 44303954
(6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(3-methylbutoxycarbonyl)-4-phenylmethoxycarbonyl-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
CID 44303955
[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 140868117
[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 141504014
1-[(3S,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 173849949
(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 10876215
dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 10898138
(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
(2S,6S,7R)-2-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-one
CID 11228303

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate (CID 134942453) is dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate is COC(=O)C12O[C@]3(CCC[C@@H](OCc4ccccc4)[C@H](C)Cc4ccccc4)O[C@@H](C(=O)O[C@H]1[C@H]3OCc1ccccc1)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate?
The InChIKey is QEDINSZEIFEDMS-KRNPDKAHSA-N. The full InChI is InChI=1S/C44H56O11Si/c1-30(27-31-19-12-9-13-20-31)34(50-28-32-21-14-10-15-22-32)25-18-26-42-35(51-29-33-23-16-11-17-24-33)36-43(54-42,39(46)48-5)44(40(47)49-6,37(53-42)38(45)52-36)55-56(7,8)41(2,3)4/h9-17,19-24,30,34-37H,18,25-29H2,1-8H3/t30-,34-,35-,36+,37+,42+,43?,44-/m1/s1.
What are the key properties of dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate?
dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate has a molecular weight of 789.01 g/mol, XLogP of 7.10, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate is sourced from PubChem (CID 134942453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).