(2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one

C20H36O3 — CID 58867891

IUPAC(2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(21)16-18-15-17(2)23-20(18)22/h15,17,19,21H,3-14,16H2,1-2H3/t17-,19+/m0/s1
InChIKeyFPVSIEODTJGDQT-PKOBYXMFSA-N
MW324.50 g/mol
LogP5.31
Rot. Bonds14

About (2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one (PubChem CID 58867891) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is (2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one
PubChem CID58867891
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Name(2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(21)16-18-15-17(2)23-20(18)22/h15,17,19,21H,3-14,16H2,1-2H3/t17-,19+/m0/s1
InChIKeyFPVSIEODTJGDQT-PKOBYXMFSA-N
XLogP5.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.31
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 (2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one (CID 58867891) is (2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one?
The InChIKey is FPVSIEODTJGDQT-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(21)16-18-15-17(2)23-20(18)22/h15,17,19,21H,3-14,16H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of (2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one has a molecular weight of 324.50 g/mol, XLogP of 5.31, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R)-2-hydroxypentadecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 58867891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).