(2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione

C14H16O5 — CID 10015650

IUPAC(2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
SMILESC/C=C/C=C/C(O)=C1\C(=O)[C@](C)(O)C(=O)C(C)=C1O
InChIInChI=1S/C14H16O5/c1-4-5-6-7-9(15)10-11(16)8(2)12(17)14(3,19)13(10)18/h4-7,15-16,19H,1-3H3/b5-4+,7-6+,10-9+/t14-/m1/s1
InChIKeyJSSFRHLBNRCOAQ-KGAWMYLDSA-N
MW264.28 g/mol
LogP1.67
Rot. Bonds2

About (2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione

(2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione (PubChem CID 10015650) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
PubChem CID10015650
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
SMILESC/C=C/C=C/C(O)=C1\C(=O)[C@](C)(O)C(=O)C(C)=C1O
InChIInChI=1S/C14H16O5/c1-4-5-6-7-9(15)10-11(16)8(2)12(17)14(3,19)13(10)18/h4-7,15-16,19H,1-3H3/b5-4+,7-6+,10-9+/t14-/m1/s1
InChIKeyJSSFRHLBNRCOAQ-KGAWMYLDSA-N
XLogP1.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione?
The IUPAC name of (2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione (CID 10015650) is (2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for (2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for (2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione is C/C=C/C=C/C(O)=C1\C(=O)[C@](C)(O)C(=O)C(C)=C1O.
What is the InChIKey of (2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione?
The InChIKey is JSSFRHLBNRCOAQ-KGAWMYLDSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-5-6-7-9(15)10-11(16)8(2)12(17)14(3,19)13(10)18/h4-7,15-16,19H,1-3H3/b5-4+,7-6+,10-9+/t14-/m1/s1.
What are the key properties of (2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione?
(2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione has a molecular weight of 264.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6E)-2,5-dihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 10015650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).