(5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one

C12H16O4 — CID 134552070

IUPAC(5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one
SMILESC/C=C/C=C/[C@H](O)[C@]1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C12H16O4/c1-4-5-6-7-9(13)12(3)10(14)8(2)11(15)16-12/h4-7,9,13-14H,1-3H3/b5-4+,7-6+/t9-,12-/m0/s1
InChIKeyVEXSXYQPHGSQGW-CNJRYBDGSA-N
MW224.26 g/mol
LogP1.63
Rot. Bonds3

About (5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one

(5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one (PubChem CID 134552070) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one.

Molecular Properties

Compound Name(5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one
PubChem CID134552070
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one
SMILESC/C=C/C=C/[C@H](O)[C@]1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C12H16O4/c1-4-5-6-7-9(13)12(3)10(14)8(2)11(15)16-12/h4-7,9,13-14H,1-3H3/b5-4+,7-6+/t9-,12-/m0/s1
InChIKeyVEXSXYQPHGSQGW-CNJRYBDGSA-N
XLogP1.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one?
The IUPAC name of (5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one (CID 134552070) is (5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one.
What is the SMILES notation for (5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one?
The canonical SMILES for (5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one is C/C=C/C=C/[C@H](O)[C@]1(C)OC(=O)C(C)=C1O.
What is the InChIKey of (5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one?
The InChIKey is VEXSXYQPHGSQGW-CNJRYBDGSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-6-7-9(13)12(3)10(14)8(2)11(15)16-12/h4-7,9,13-14H,1-3H3/b5-4+,7-6+/t9-,12-/m0/s1.
What are the key properties of (5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one?
(5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-hydroxy-5-[(1S,2E,4E)-1-hydroxyhexa-2,4-dienyl]-3,5-dimethylfuran-2-one is sourced from PubChem (CID 134552070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).