(2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate

C27H51NO5 — CID 10344619

IUPAC(2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate
SMILESCCCCCCCCCCCCCCCCCCOC1=C([O-])[C@@H]([C@@H](O)C[N+](C)(C)C)OC1=O
InChIInChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-26-24(30)25(33-27(26)31)23(29)22-28(2,3)4/h23,25,29H,5-22H2,1-4H3/t23-,25+/m0/s1
InChIKeyKOWFVXYQSLVSBE-UKILVPOCSA-N
MW469.71 g/mol
LogP4.83
Rot. Bonds21

About (2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate

(2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate (PubChem CID 10344619) has the molecular formula C27H51NO5 and a molecular weight of 469.71 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate
PubChem CID10344619
Molecular FormulaC27H51NO5
Molecular Weight469.71 g/mol
Exact Mass469.38
IUPAC Name(2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate
SMILESCCCCCCCCCCCCCCCCCCOC1=C([O-])[C@@H]([C@@H](O)C[N+](C)(C)C)OC1=O
InChIInChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-26-24(30)25(33-27(26)31)23(29)22-28(2,3)4/h23,25,29H,5-22H2,1-4H3/t23-,25+/m0/s1
InChIKeyKOWFVXYQSLVSBE-UKILVPOCSA-N
XLogP4.83
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 67281581
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CID 101992222
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate?
The IUPAC name of (2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate (CID 10344619) is (2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate.
What is the SMILES notation for (2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate?
The canonical SMILES for (2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate is CCCCCCCCCCCCCCCCCCOC1=C([O-])[C@@H]([C@@H](O)C[N+](C)(C)C)OC1=O.
What is the InChIKey of (2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate?
The InChIKey is KOWFVXYQSLVSBE-UKILVPOCSA-N. The full InChI is InChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-26-24(30)25(33-27(26)31)23(29)22-28(2,3)4/h23,25,29H,5-22H2,1-4H3/t23-,25+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate?
(2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate has a molecular weight of 469.71 g/mol, XLogP of 4.83, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-hydroxy-2-(trimethylazaniumyl)ethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate is sourced from PubChem (CID 10344619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).