(2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

C46H90O7Si3 — CID 10102129

IUPAC(2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILES[2H]C([2H])([2H])[Si](O[C@@H](CCCCCCCC1=C[C@H](C)OC1=O)CCCC[C@@H](O[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC)O[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])O2)O1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C46H90O7Si3/c1-12-13-14-15-16-17-21-24-30-44(52-55(6,7)8)42-34-32-40(49-42)41-33-35-43(50-41)45(53-56(9,10)11)31-26-25-29-39(51-54(3,4)5)28-23-20-18-19-22-27-38-36-37(2)48-46(38)47/h36-37,39-45H,12-35H2,1-11H3/t37-,39-,40+,41+,42+,43+,44+,45+/m0/s1/i3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3
InChIKeyZMTDWYMRAFDBQV-DKUWHNCOSA-N
MW866.64 g/mol
LogP13.44
Rot. Bonds40

About (2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 10102129) has the molecular formula C46H90O7Si3 and a molecular weight of 866.64 g/mol. Its IUPAC name is (2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
PubChem CID10102129
Molecular FormulaC46H90O7Si3
Molecular Weight866.64 g/mol
Exact Mass865.77
IUPAC Name(2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILES[2H]C([2H])([2H])[Si](O[C@@H](CCCCCCCC1=C[C@H](C)OC1=O)CCCC[C@@H](O[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC)O[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])O2)O1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C46H90O7Si3/c1-12-13-14-15-16-17-21-24-30-44(52-55(6,7)8)42-34-32-40(49-42)41-33-35-43(50-41)45(53-56(9,10)11)31-26-25-29-39(51-54(3,4)5)28-23-20-18-19-22-27-38-36-37(2)48-46(38)47/h36-37,39-45H,12-35H2,1-11H3/t37-,39-,40+,41+,42+,43+,44+,45+/m0/s1/i3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3
InChIKeyZMTDWYMRAFDBQV-DKUWHNCOSA-N
XLogP13.44
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.64
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-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 10102129) is (2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is [2H]C([2H])([2H])[Si](O[C@@H](CCCCCCCC1=C[C@H](C)OC1=O)CCCC[C@@H](O[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC)O[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])O2)O1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of (2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is ZMTDWYMRAFDBQV-DKUWHNCOSA-N. The full InChI is InChI=1S/C46H90O7Si3/c1-12-13-14-15-16-17-21-24-30-44(52-55(6,7)8)42-34-32-40(49-42)41-33-35-43(50-41)45(53-56(9,10)11)31-26-25-29-39(51-54(3,4)5)28-23-20-18-19-22-27-38-36-37(2)48-46(38)47/h36-37,39-45H,12-35H2,1-11H3/t37-,39-,40+,41+,42+,43+,44+,45+/m0/s1/i3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3.
What are the key properties of (2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 866.64 g/mol, XLogP of 13.44, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(8S,13R)-8,13-bis[tris(trideuteriomethyl)silyloxy]-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tris(trideuteriomethyl)silyloxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10102129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).