(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid

C24H44O8 — CID 54693470

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C18H36O2.C6H8O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-17H2,1H3,(H,19,20);2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeyCSTRPYAGFNTOEQ-MGMRMFRLSA-N
MW460.61 g/mol
LogP4.93
Rot. Bonds18

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid (PubChem CID 54693470) has the molecular formula C24H44O8 and a molecular weight of 460.61 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid
PubChem CID54693470
Molecular FormulaC24H44O8
Molecular Weight460.61 g/mol
Exact Mass460.30
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C18H36O2.C6H8O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-17H2,1H3,(H,19,20);2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeyCSTRPYAGFNTOEQ-MGMRMFRLSA-N
XLogP4.93
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid (CID 54693470) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid?
The InChIKey is CSTRPYAGFNTOEQ-MGMRMFRLSA-N. The full InChI is InChI=1S/C18H36O2.C6H8O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-17H2,1H3,(H,19,20);2,5,7-10H,1H2/t;2-,5+/m.0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid has a molecular weight of 460.61 g/mol, XLogP of 4.93, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;octadecanoic acid is sourced from PubChem (CID 54693470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).