[3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate

C14H22O8 — CID 85273936

IUPAC[3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate
SMILESCC=CC(O)C(O)C=CC(=O)OCC(CO)C(O)C(=O)OC
InChIInChI=1S/C14H22O8/c1-3-4-10(16)11(17)5-6-12(18)22-8-9(7-15)13(19)14(20)21-2/h3-6,9-11,13,15-17,19H,7-8H2,1-2H3
InChIKeyOOPWNLISSIKRHD-UHFFFAOYSA-N
MW318.32 g/mol
LogP-1.47
Rot. Bonds9

About [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate

[3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate (PubChem CID 85273936) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate
PubChem CID85273936
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate
SMILESCC=CC(O)C(O)C=CC(=O)OCC(CO)C(O)C(=O)OC
InChIInChI=1S/C14H22O8/c1-3-4-10(16)11(17)5-6-12(18)22-8-9(7-15)13(19)14(20)21-2/h3-6,9-11,13,15-17,19H,7-8H2,1-2H3
InChIKeyOOPWNLISSIKRHD-UHFFFAOYSA-N
XLogP-1.47
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate (CID 85273936) is [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate is CC=CC(O)C(O)C=CC(=O)OCC(CO)C(O)C(=O)OC.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate?
The InChIKey is OOPWNLISSIKRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-3-4-10(16)11(17)5-6-12(18)22-8-9(7-15)13(19)14(20)21-2/h3-6,9-11,13,15-17,19H,7-8H2,1-2H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate?
[3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate has a molecular weight of 318.32 g/mol, XLogP of -1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] 4,5-dihydroxyocta-2,6-dienoate is sourced from PubChem (CID 85273936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).