(2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one

C47H92O6Si2 — CID 11400168

IUPAC(2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C47H92O6Si2/c1-13-14-15-16-17-18-19-24-27-30-33-44(53-55(11,12)47(6,7)8)43-35-34-42(51-43)41(48)32-29-26-23-21-20-22-25-28-31-40(52-54(9,10)46(3,4)5)37-39-36-38(2)50-45(39)49/h36,38,40-44,48H,13-35,37H2,1-12H3/t38-,40+,41+,42+,43+,44+/m0/s1
InChIKeyQJSOPMNKVNHVKN-QMJODGCHSA-N
MW809.42 g/mol
LogP14.15
Rot. Bonds30

About (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one (PubChem CID 11400168) has the molecular formula C47H92O6Si2 and a molecular weight of 809.42 g/mol. Its IUPAC name is (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
PubChem CID11400168
Molecular FormulaC47H92O6Si2
Molecular Weight809.42 g/mol
Exact Mass808.64
IUPAC Name(2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C47H92O6Si2/c1-13-14-15-16-17-18-19-24-27-30-33-44(53-55(11,12)47(6,7)8)43-35-34-42(51-43)41(48)32-29-26-23-21-20-22-25-28-31-40(52-54(9,10)46(3,4)5)37-39-36-38(2)50-45(39)49/h36,38,40-44,48H,13-35,37H2,1-12H3/t38-,40+,41+,42+,43+,44+/m0/s1
InChIKeyQJSOPMNKVNHVKN-QMJODGCHSA-N
XLogP14.15
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.42
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one (CID 11400168) is (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is QJSOPMNKVNHVKN-QMJODGCHSA-N. The full InChI is InChI=1S/C47H92O6Si2/c1-13-14-15-16-17-18-19-24-27-30-33-44(53-55(11,12)47(6,7)8)43-35-34-42(51-43)41(48)32-29-26-23-21-20-22-25-28-31-40(52-54(9,10)46(3,4)5)37-39-36-38(2)50-45(39)49/h36,38,40-44,48H,13-35,37H2,1-12H3/t38-,40+,41+,42+,43+,44+/m0/s1.
What are the key properties of (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 809.42 g/mol, XLogP of 14.15, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11400168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).