tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C44H78O13Si4 — CID 10463534

IUPACtris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC=C(CC[C@]12O[C@H](C(=O)OCC[Si](C)(C)C)[C@@](O)(C(=O)OCC[Si](C)(C)C)[C@](C(=O)OCC[Si](C)(C)C)(O1)[C@H](O)[C@H]2OCOCC[Si](C)(C)C)[C@@H](O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C44H78O13Si4/c1-32(35(45)33(2)30-34-18-16-15-17-19-34)20-21-42-37(55-31-51-22-26-58(3,4)5)36(46)44(57-42,41(49)54-25-29-61(12,13)14)43(50,40(48)53-24-28-60(9,10)11)38(56-42)39(47)52-23-27-59(6,7)8/h15-19,33,35-38,45-46,50H,1,20-31H2,2-14H3/t33-,35-,36-,37-,38-,42+,43-,44+/m1/s1
InChIKeyMLODPJIXSHJFFT-TXGBOIEJSA-N
MW927.44 g/mol
LogP6.86
Rot. Bonds25

About tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10463534) has the molecular formula C44H78O13Si4 and a molecular weight of 927.44 g/mol. Its IUPAC name is tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID10463534
Molecular FormulaC44H78O13Si4
Molecular Weight927.44 g/mol
Exact Mass926.45
IUPAC Nametris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC=C(CC[C@]12O[C@H](C(=O)OCC[Si](C)(C)C)[C@@](O)(C(=O)OCC[Si](C)(C)C)[C@](C(=O)OCC[Si](C)(C)C)(O1)[C@H](O)[C@H]2OCOCC[Si](C)(C)C)[C@@H](O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C44H78O13Si4/c1-32(35(45)33(2)30-34-18-16-15-17-19-34)20-21-42-37(55-31-51-22-26-58(3,4)5)36(46)44(57-42,41(49)54-25-29-61(12,13)14)43(50,40(48)53-24-28-60(9,10)11)38(56-42)39(47)52-23-27-59(6,7)8/h15-19,33,35-38,45-46,50H,1,20-31H2,2-14H3/t33-,35-,36-,37-,38-,42+,43-,44+/m1/s1
InChIKeyMLODPJIXSHJFFT-TXGBOIEJSA-N
XLogP6.86
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.44
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate with MolForge

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Related Compounds

Zaragozic Acid A
CID 6438355
L-erythro-L-glycero-D-altro-7-Trideculo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13-pentadeoxy-12-(phenylmethyl)-, 11-acetate 5-((4E,6R)-6-methyl-9-phenyl-4-nonenoate), (7S)-
CID 11814656
zaragozic acid B
CID 9940176
(6R,7R)-1-(5-benzylhexyl)-4,7-dihydroxy-6-{[(4E)-6-methyl-9-phenylnon-4-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 9853075
(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-6-(dodecyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352782
(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-(tetradecyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352887
Zaragozic Acid D
CID 9917905
zaragozic acid D(2)
CID 23376020
Squalestatin 3
CID 460617
(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-6-{[(decyloxy)carbonyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352892
7-[3,5-dimethyl-(E,3S,5S)-1-heptenylcarbonyloxy]-2,6-dihydroxy-5-{3-[2-methyl-1-methylcarbonyloxy-3-phenyl-(1S,2R)-propyl]-3-butenyl}-(6R,7R)-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
CID 44287785
Squalestatin 2
CID 10258692

Frequently Asked Questions

What is the IUPAC name of tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10463534) is tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is C=C(CC[C@]12O[C@H](C(=O)OCC[Si](C)(C)C)[C@@](O)(C(=O)OCC[Si](C)(C)C)[C@](C(=O)OCC[Si](C)(C)C)(O1)[C@H](O)[C@H]2OCOCC[Si](C)(C)C)[C@@H](O)[C@H](C)Cc1ccccc1.
What is the InChIKey of tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is MLODPJIXSHJFFT-TXGBOIEJSA-N. The full InChI is InChI=1S/C44H78O13Si4/c1-32(35(45)33(2)30-34-18-16-15-17-19-34)20-21-42-37(55-31-51-22-26-58(3,4)5)36(46)44(57-42,41(49)54-25-29-61(12,13)14)43(50,40(48)53-24-28-60(9,10)11)38(56-42)39(47)52-23-27-59(6,7)8/h15-19,33,35-38,45-46,50H,1,20-31H2,2-14H3/t33-,35-,36-,37-,38-,42+,43-,44+/m1/s1.
What are the key properties of tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 927.44 g/mol, XLogP of 6.86, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10463534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).