5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid

C14H16O6 — CID 139587324

IUPAC5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
SMILESCOc1cc(C(C)=CC(C)=CC(=O)O)oc(=O)c1CO
InChIInChI=1S/C14H16O6/c1-8(5-13(16)17)4-9(2)11-6-12(19-3)10(7-15)14(18)20-11/h4-6,15H,7H2,1-3H3,(H,16,17)
InChIKeyMEDQAXZQSRVBQZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.57
Rot. Bonds5

About 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid

5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid (PubChem CID 139587324) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
PubChem CID139587324
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
SMILESCOc1cc(C(C)=CC(C)=CC(=O)O)oc(=O)c1CO
InChIInChI=1S/C14H16O6/c1-8(5-13(16)17)4-9(2)11-6-12(19-3)10(7-15)14(18)20-11/h4-6,15H,7H2,1-3H3,(H,16,17)
InChIKeyMEDQAXZQSRVBQZ-UHFFFAOYSA-N
XLogP1.57
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid?
The IUPAC name of 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid (CID 139587324) is 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid.
What is the SMILES notation for 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid?
The canonical SMILES for 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid is COc1cc(C(C)=CC(C)=CC(=O)O)oc(=O)c1CO.
What is the InChIKey of 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid?
The InChIKey is MEDQAXZQSRVBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-8(5-13(16)17)4-9(2)11-6-12(19-3)10(7-15)14(18)20-11/h4-6,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid?
5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 139587324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).