3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one

C22H40O3 — CID 163111802

IUPAC3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC[C@@H](O)CC1=CC(=O)OC1
InChIInChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)17-20-18-22(24)25-19-20/h18,21,23H,2-17,19H2,1H3/t21-/m1/s1
InChIKeyOAYMEFORXFABDF-OAQYLSRUSA-N
MW352.56 g/mol
LogP6.09
Rot. Bonds17

About 3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one

3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one (PubChem CID 163111802) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one
PubChem CID163111802
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC[C@@H](O)CC1=CC(=O)OC1
InChIInChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)17-20-18-22(24)25-19-20/h18,21,23H,2-17,19H2,1H3/t21-/m1/s1
InChIKeyOAYMEFORXFABDF-OAQYLSRUSA-N
XLogP6.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one?
The IUPAC name of 3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one (CID 163111802) is 3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one?
The canonical SMILES for 3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one is CCCCCCCCCCCCCCCC[C@@H](O)CC1=CC(=O)OC1.
What is the InChIKey of 3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one?
The InChIKey is OAYMEFORXFABDF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)17-20-18-22(24)25-19-20/h18,21,23H,2-17,19H2,1H3/t21-/m1/s1.
What are the key properties of 3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one?
3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one has a molecular weight of 352.56 g/mol, XLogP of 6.09, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxyoctadecyl]-2H-furan-5-one is sourced from PubChem (CID 163111802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).