(2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one

C21H28O3 — CID 132553688

IUPAC(2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one
SMILESC/C=C/C/C=C/C=C/C/C=C/CC/C=C/[C@H]1OC(=O)C(CC)=C1O
InChIInChI=1S/C21H28O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(4-2)21(23)24-19/h3,5,7-10,12-13,16-17,19,22H,4,6,11,14-15H2,1-2H3/b5-3+,8-7+,10-9+,13-12+,17-16+/t19-/m1/s1
InChIKeyDWJYWPQKEIYTSH-FGOVEZKHSA-N
MW328.45 g/mol
LogP5.50
Rot. Bonds10

About (2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one

(2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one (PubChem CID 132553688) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one
PubChem CID132553688
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one
SMILESC/C=C/C/C=C/C=C/C/C=C/CC/C=C/[C@H]1OC(=O)C(CC)=C1O
InChIInChI=1S/C21H28O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(4-2)21(23)24-19/h3,5,7-10,12-13,16-17,19,22H,4,6,11,14-15H2,1-2H3/b5-3+,8-7+,10-9+,13-12+,17-16+/t19-/m1/s1
InChIKeyDWJYWPQKEIYTSH-FGOVEZKHSA-N
XLogP5.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one?
The IUPAC name of (2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one (CID 132553688) is (2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one?
The canonical SMILES for (2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one is C/C=C/C/C=C/C=C/C/C=C/CC/C=C/[C@H]1OC(=O)C(CC)=C1O.
What is the InChIKey of (2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one?
The InChIKey is DWJYWPQKEIYTSH-FGOVEZKHSA-N. The full InChI is InChI=1S/C21H28O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(4-2)21(23)24-19/h3,5,7-10,12-13,16-17,19,22H,4,6,11,14-15H2,1-2H3/b5-3+,8-7+,10-9+,13-12+,17-16+/t19-/m1/s1.
What are the key properties of (2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one?
(2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one has a molecular weight of 328.45 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-ethyl-3-hydroxy-2-[(1E,5E,8E,10E,13E)-pentadeca-1,5,8,10,13-pentaenyl]-2H-furan-5-one is sourced from PubChem (CID 132553688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).