[5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate

C17H20O7 — CID 46704283

IUPAC[5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C\C(=O)OCc1c(OC)c(CO)c(/C=C/CO)oc1=O
InChIInChI=1S/C17H20O7/c1-3-4-5-8-15(20)23-11-13-16(22-2)12(10-19)14(7-6-9-18)24-17(13)21/h3-8,18-19H,9-11H2,1-2H3/b4-3+,7-6+,8-5-
InChIKeyUOMAGVHZSLPVJJ-RLBCQOATSA-N
MW336.34 g/mol
LogP1.32
Rot. Bonds8

About [5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate

[5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate (PubChem CID 46704283) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is [5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate
PubChem CID46704283
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name[5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C\C(=O)OCc1c(OC)c(CO)c(/C=C/CO)oc1=O
InChIInChI=1S/C17H20O7/c1-3-4-5-8-15(20)23-11-13-16(22-2)12(10-19)14(7-6-9-18)24-17(13)21/h3-8,18-19H,9-11H2,1-2H3/b4-3+,7-6+,8-5-
InChIKeyUOMAGVHZSLPVJJ-RLBCQOATSA-N
XLogP1.32
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate?
The IUPAC name of [5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate (CID 46704283) is [5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate?
The canonical SMILES for [5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate is C/C=C/C=C\C(=O)OCc1c(OC)c(CO)c(/C=C/CO)oc1=O.
What is the InChIKey of [5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate?
The InChIKey is UOMAGVHZSLPVJJ-RLBCQOATSA-N. The full InChI is InChI=1S/C17H20O7/c1-3-4-5-8-15(20)23-11-13-16(22-2)12(10-19)14(7-6-9-18)24-17(13)21/h3-8,18-19H,9-11H2,1-2H3/b4-3+,7-6+,8-5-.
What are the key properties of [5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate?
[5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate has a molecular weight of 336.34 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 46704283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).