(2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

C46H90O7Si3 — CID 11803635

IUPAC(2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1
InChIInChI=1S/C46H90O7Si3/c1-12-13-14-15-16-17-18-19-20-21-22-26-29-44(52-55(6,7)8)42-33-31-40(49-42)41-32-34-43(50-41)45(53-56(9,10)11)30-27-24-23-25-28-39(51-54(3,4)5)36-38-35-37(2)48-46(38)47/h35,37,39-45H,12-34,36H2,1-11H3/t37-,39+,40+,41+,42+,43+,44+,45+/m0/s1
InChIKeyGSHXLLUXNFCQQX-XRNIRJMFSA-N
MW839.48 g/mol
LogP13.44
Rot. Bonds31

About (2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (PubChem CID 11803635) has the molecular formula C46H90O7Si3 and a molecular weight of 839.48 g/mol. Its IUPAC name is (2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
PubChem CID11803635
Molecular FormulaC46H90O7Si3
Molecular Weight839.48 g/mol
Exact Mass838.60
IUPAC Name(2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1
InChIInChI=1S/C46H90O7Si3/c1-12-13-14-15-16-17-18-19-20-21-22-26-29-44(52-55(6,7)8)42-33-31-40(49-42)41-32-34-43(50-41)45(53-56(9,10)11)30-27-24-23-25-28-39(51-54(3,4)5)36-38-35-37(2)48-46(38)47/h35,37,39-45H,12-34,36H2,1-11H3/t37-,39+,40+,41+,42+,43+,44+,45+/m0/s1
InChIKeyGSHXLLUXNFCQQX-XRNIRJMFSA-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'}

Analyze (2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one with MolForge

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Related Compounds

(2S)-4-[(13S,15R)-13,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(1S)-1-trimethylsilyloxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
CID 10605478
(2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one
CID 10605781
(2S)-4-[(2R,8R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 25034378
(2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-13-hydroxytridec-10-enyl]-2-methyl-2H-furan-5-one
CID 24813926
[(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate
CID 10372891
(2R)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 129379329
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 25149220
4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 5459105
(2R)-4-[(2S,11R)-2,11-dihydroxy-11-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 163081270
(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 154497160
(2S)-4-[(2R,7R)-2-hydroxy-7-(methoxymethoxy)-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]hept-4-ynyl]-2-methyl-2H-furan-5-one
CID 11204680
(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 59456645

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (CID 11803635) is (2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCC[C@H](CC3=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-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The InChIKey is GSHXLLUXNFCQQX-XRNIRJMFSA-N. The full InChI is InChI=1S/C46H90O7Si3/c1-12-13-14-15-16-17-18-19-20-21-22-26-29-44(52-55(6,7)8)42-33-31-40(49-42)41-32-34-43(50-41)45(53-56(9,10)11)30-27-24-23-25-28-39(51-54(3,4)5)36-38-35-37(2)48-46(38)47/h35,37,39-45H,12-34,36H2,1-11H3/t37-,39+,40+,41+,42+,43+,44+,45+/m0/s1.
What are the key properties of (2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-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-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11803635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).