(E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid

C17H18O8 — CID 6438979

IUPAC(E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid
SMILESC/C=C/C=C\C(=O)OCc1c(OC)c(CO)c(/C=C/C(=O)O)oc1=O
InChIInChI=1S/C17H18O8/c1-3-4-5-6-15(21)24-10-12-16(23-2)11(9-18)13(25-17(12)22)7-8-14(19)20/h3-8,18H,9-10H2,1-2H3,(H,19,20)/b4-3+,6-5-,8-7+
InChIKeyOUBRQRPPZKZTIX-GFCVGDSUSA-N
MW350.32 g/mol
LogP1.41
Rot. Bonds8

About (E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid

(E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid (PubChem CID 6438979) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is (E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid
PubChem CID6438979
Molecular FormulaC17H18O8
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name(E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid
SMILESC/C=C/C=C\C(=O)OCc1c(OC)c(CO)c(/C=C/C(=O)O)oc1=O
InChIInChI=1S/C17H18O8/c1-3-4-5-6-15(21)24-10-12-16(23-2)11(9-18)13(25-17(12)22)7-8-14(19)20/h3-8,18H,9-10H2,1-2H3,(H,19,20)/b4-3+,6-5-,8-7+
InChIKeyOUBRQRPPZKZTIX-GFCVGDSUSA-N
XLogP1.41
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.41
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 (E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid (CID 6438979) is (E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid is C/C=C/C=C\C(=O)OCc1c(OC)c(CO)c(/C=C/C(=O)O)oc1=O.
What is the InChIKey of (E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid?
The InChIKey is OUBRQRPPZKZTIX-GFCVGDSUSA-N. The full InChI is InChI=1S/C17H18O8/c1-3-4-5-6-15(21)24-10-12-16(23-2)11(9-18)13(25-17(12)22)7-8-14(19)20/h3-8,18H,9-10H2,1-2H3,(H,19,20)/b4-3+,6-5-,8-7+.
What are the key properties of (E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid?
(E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid has a molecular weight of 350.32 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[(2Z,4E)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 6438979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).