(4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione

C12H16O4 — CID 71528813

IUPAC(4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione
SMILESC[C@@H]1C/C=C/C(=O)C/C=C/[C@H](O)CC(=O)O1
InChIInChI=1S/C12H16O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9,11,14H,4,6,8H2,1H3/b5-2+,7-3+/t9-,11+/m1/s1
InChIKeyBKNQGBKAJUUPBQ-WLFRFXDNSA-N
MW224.26 g/mol
LogP1.14
Rot. Bonds

About (4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione

(4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione (PubChem CID 71528813) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione.

Molecular Properties

Compound Name(4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione
PubChem CID71528813
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione
SMILESC[C@@H]1C/C=C/C(=O)C/C=C/[C@H](O)CC(=O)O1
InChIInChI=1S/C12H16O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9,11,14H,4,6,8H2,1H3/b5-2+,7-3+/t9-,11+/m1/s1
InChIKeyBKNQGBKAJUUPBQ-WLFRFXDNSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione?
The IUPAC name of (4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione (CID 71528813) is (4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione.
What is the SMILES notation for (4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione?
The canonical SMILES for (4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione is C[C@@H]1C/C=C/C(=O)C/C=C/[C@H](O)CC(=O)O1.
What is the InChIKey of (4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione?
The InChIKey is BKNQGBKAJUUPBQ-WLFRFXDNSA-N. The full InChI is InChI=1S/C12H16O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9,11,14H,4,6,8H2,1H3/b5-2+,7-3+/t9-,11+/m1/s1.
What are the key properties of (4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione?
(4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione has a molecular weight of 224.26 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E,9E,12R)-4-hydroxy-12-methyl-1-oxacyclododeca-5,9-diene-2,8-dione is sourced from PubChem (CID 71528813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).