(2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one

C47H90O6Si2 — CID 10259781

IUPAC(2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CCCCC(=O)CCCCCCCC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C47H90O6Si2/c1-13-14-15-16-17-18-19-20-24-27-33-43(52-54(9,10)46(3,4)5)41-35-36-42(51-41)44(53-55(11,12)47(6,7)8)34-29-28-32-40(48)31-26-23-21-22-25-30-39-37-38(2)50-45(39)49/h37-38,41-44H,13-36H2,1-12H3/t38-,41+,42+,43+,44+/m0/s1
InChIKeyCXVHBVBQHRGSKM-FXJNEGIMSA-N
MW807.40 g/mol
LogP14.36
Rot. Bonds30

About (2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one (PubChem CID 10259781) has the molecular formula C47H90O6Si2 and a molecular weight of 807.40 g/mol. Its IUPAC name is (2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
PubChem CID10259781
Molecular FormulaC47H90O6Si2
Molecular Weight807.40 g/mol
Exact Mass806.63
IUPAC Name(2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CCCCC(=O)CCCCCCCC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C47H90O6Si2/c1-13-14-15-16-17-18-19-20-24-27-33-43(52-54(9,10)46(3,4)5)41-35-36-42(51-41)44(53-55(11,12)47(6,7)8)34-29-28-32-40(48)31-26-23-21-22-25-30-39-37-38(2)50-45(39)49/h37-38,41-44H,13-36H2,1-12H3/t38-,41+,42+,43+,44+/m0/s1
InChIKeyCXVHBVBQHRGSKM-FXJNEGIMSA-N
XLogP14.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.40
LogP ≤ 514.36
H-Bond Donors ≤ 50
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-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one (CID 10259781) is (2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-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](CCCCC(=O)CCCCCCCC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is CXVHBVBQHRGSKM-FXJNEGIMSA-N. The full InChI is InChI=1S/C47H90O6Si2/c1-13-14-15-16-17-18-19-20-24-27-33-43(52-54(9,10)46(3,4)5)41-35-36-42(51-41)44(53-55(11,12)47(6,7)8)34-29-28-32-40(48)31-26-23-21-22-25-30-39-37-38(2)50-45(39)49/h37-38,41-44H,13-36H2,1-12H3/t38-,41+,42+,43+,44+/m0/s1.
What are the key properties of (2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 807.40 g/mol, XLogP of 14.36, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10259781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).