(2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one

C46H90O7Si3 — CID 10533534

IUPAC(2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCC[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCC[C@H](CCC3=C[C@H](C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1
InChIInChI=1S/C46H90O7Si3/c1-12-13-14-15-22-25-28-44(52-55(6,7)8)42-34-32-40(49-42)41-33-35-43(50-41)45(53-56(9,10)11)29-26-23-20-18-16-17-19-21-24-27-39(51-54(3,4)5)31-30-38-36-37(2)48-46(38)47/h36-37,39-45H,12-35H2,1-11H3/t37-,39+,40+,41+,42+,43+,44-,45+/m0/s1
InChIKeyCGQVQJVBEJYZAT-MGAKMCICSA-N
MW839.48 g/mol
LogP13.44
Rot. Bonds31

About (2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one (PubChem CID 10533534) has the molecular formula C46H90O7Si3 and a molecular weight of 839.48 g/mol. Its IUPAC name is (2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
PubChem CID10533534
Molecular FormulaC46H90O7Si3
Molecular Weight839.48 g/mol
Exact Mass838.60
IUPAC Name(2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCC[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCC[C@H](CCC3=C[C@H](C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1
InChIInChI=1S/C46H90O7Si3/c1-12-13-14-15-22-25-28-44(52-55(6,7)8)42-34-32-40(49-42)41-33-35-43(50-41)45(53-56(9,10)11)29-26-23-20-18-16-17-19-21-24-27-39(51-54(3,4)5)31-30-38-36-37(2)48-46(38)47/h36-37,39-45H,12-35H2,1-11H3/t37-,39+,40+,41+,42+,43+,44-,45+/m0/s1
InChIKeyCGQVQJVBEJYZAT-MGAKMCICSA-N
XLogP13.44
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.48
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one (CID 10533534) is (2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one is CCCCCCCC[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCC[C@H](CCC3=C[C@H](C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1.
What is the InChIKey of (2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
The InChIKey is CGQVQJVBEJYZAT-MGAKMCICSA-N. The full InChI is InChI=1S/C46H90O7Si3/c1-12-13-14-15-22-25-28-44(52-55(6,7)8)42-34-32-40(49-42)41-33-35-43(50-41)45(53-56(9,10)11)29-26-23-20-18-16-17-19-21-24-27-39(51-54(3,4)5)31-30-38-36-37(2)48-46(38)47/h36-37,39-45H,12-35H2,1-11H3/t37-,39+,40+,41+,42+,43+,44-,45+/m0/s1.
What are the key properties of (2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one has a molecular weight of 839.48 g/mol, XLogP of 13.44, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10533534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).