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

C15H18O6 — CID 139587599

IUPAC5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
SMILESCOCc1c(OC)cc(C(C)=CC(C)=CC(=O)O)oc1=O
InChIInChI=1S/C15H18O6/c1-9(6-14(16)17)5-10(2)12-7-13(20-4)11(8-19-3)15(18)21-12/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyAOQHUVRBRIOYHU-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.23
Rot. Bonds6

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

5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid (PubChem CID 139587599) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
PubChem CID139587599
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
SMILESCOCc1c(OC)cc(C(C)=CC(C)=CC(=O)O)oc1=O
InChIInChI=1S/C15H18O6/c1-9(6-14(16)17)5-10(2)12-7-13(20-4)11(8-19-3)15(18)21-12/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyAOQHUVRBRIOYHU-UHFFFAOYSA-N
XLogP2.23
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
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-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid?
The IUPAC name of 5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid (CID 139587599) is 5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid.
What is the SMILES notation for 5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid?
The canonical SMILES for 5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid is COCc1c(OC)cc(C(C)=CC(C)=CC(=O)O)oc1=O.
What is the InChIKey of 5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid?
The InChIKey is AOQHUVRBRIOYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-9(6-14(16)17)5-10(2)12-7-13(20-4)11(8-19-3)15(18)21-12/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid?
5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid has a molecular weight of 294.30 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 139587599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).