(4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate

C13H18O7 — CID 72751417

IUPAC(4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate
SMILESCC=CC(O)C(O)C=CC(=O)OCC1COC(=O)C1O
InChIInChI=1S/C13H18O7/c1-2-3-9(14)10(15)4-5-11(16)19-6-8-7-20-13(18)12(8)17/h2-5,8-10,12,14-15,17H,6-7H2,1H3
InChIKeyJHQCSIROSIRYBV-UHFFFAOYSA-N
MW286.28 g/mol
LogP-1.08
Rot. Bonds6

About (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate

(4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate (PubChem CID 72751417) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate.

Molecular Properties

Compound Name(4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate
PubChem CID72751417
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate
SMILESCC=CC(O)C(O)C=CC(=O)OCC1COC(=O)C1O
InChIInChI=1S/C13H18O7/c1-2-3-9(14)10(15)4-5-11(16)19-6-8-7-20-13(18)12(8)17/h2-5,8-10,12,14-15,17H,6-7H2,1H3
InChIKeyJHQCSIROSIRYBV-UHFFFAOYSA-N
XLogP-1.08
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate?
The IUPAC name of (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate (CID 72751417) is (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate.
What is the SMILES notation for (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate?
The canonical SMILES for (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate is CC=CC(O)C(O)C=CC(=O)OCC1COC(=O)C1O.
What is the InChIKey of (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate?
The InChIKey is JHQCSIROSIRYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-2-3-9(14)10(15)4-5-11(16)19-6-8-7-20-13(18)12(8)17/h2-5,8-10,12,14-15,17H,6-7H2,1H3.
What are the key properties of (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate?
(4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate has a molecular weight of 286.28 g/mol, XLogP of -1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate is sourced from PubChem (CID 72751417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).