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

C27H50O4Si — CID 10814070

IUPAC(2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@H]2C=CC(=O)O2)O1
InChIInChI=1S/C27H50O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-25(31-32(5,6)27(2,3)4)24-19-18-22(29-24)23-20-21-26(28)30-23/h20-25H,7-19H2,1-6H3/t22-,23+,24-,25-/m0/s1
InChIKeyDGHHXGANODDCQL-NDBXHCKUSA-N
MW466.78 g/mol
LogP7.72
Rot. Bonds15

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

(2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one (PubChem CID 10814070) has the molecular formula C27H50O4Si and a molecular weight of 466.78 g/mol. Its IUPAC name is (2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one
PubChem CID10814070
Molecular FormulaC27H50O4Si
Molecular Weight466.78 g/mol
Exact Mass466.35
IUPAC Name(2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@H]2C=CC(=O)O2)O1
InChIInChI=1S/C27H50O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-25(31-32(5,6)27(2,3)4)24-19-18-22(29-24)23-20-21-26(28)30-23/h20-25H,7-19H2,1-6H3/t22-,23+,24-,25-/m0/s1
InChIKeyDGHHXGANODDCQL-NDBXHCKUSA-N
XLogP7.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one?
The IUPAC name of (2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one (CID 10814070) is (2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one is CCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@H]2C=CC(=O)O2)O1.
What is the InChIKey of (2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one?
The InChIKey is DGHHXGANODDCQL-NDBXHCKUSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-25(31-32(5,6)27(2,3)4)24-19-18-22(29-24)23-20-21-26(28)30-23/h20-25H,7-19H2,1-6H3/t22-,23+,24-,25-/m0/s1.
What are the key properties of (2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one?
(2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one has a molecular weight of 466.78 g/mol, XLogP of 7.72, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2H-furan-5-one is sourced from PubChem (CID 10814070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).