4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid

C22H26O9 — CID 70543005

IUPAC4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid
SMILESCC(O)COC(=O)C(Oc1ccccc1)C(O)C(O)CC(Oc1ccccc1)C(=O)O
InChIInChI=1S/C22H26O9/c1-14(23)13-29-22(28)20(31-16-10-6-3-7-11-16)19(25)17(24)12-18(21(26)27)30-15-8-4-2-5-9-15/h2-11,14,17-20,23-25H,12-13H2,1H3,(H,26,27)
InChIKeyJIUSFDTZKDVUEA-UHFFFAOYSA-N
MW434.44 g/mol
LogP1.00
Rot. Bonds12

About 4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid

4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid (PubChem CID 70543005) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is 4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid.

Molecular Properties

Compound Name4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid
PubChem CID70543005
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid
SMILESCC(O)COC(=O)C(Oc1ccccc1)C(O)C(O)CC(Oc1ccccc1)C(=O)O
InChIInChI=1S/C22H26O9/c1-14(23)13-29-22(28)20(31-16-10-6-3-7-11-16)19(25)17(24)12-18(21(26)27)30-15-8-4-2-5-9-15/h2-11,14,17-20,23-25H,12-13H2,1H3,(H,26,27)
InChIKeyJIUSFDTZKDVUEA-UHFFFAOYSA-N
XLogP1.00
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid?
The IUPAC name of 4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid (CID 70543005) is 4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid.
What is the SMILES notation for 4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid?
The canonical SMILES for 4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid is CC(O)COC(=O)C(Oc1ccccc1)C(O)C(O)CC(Oc1ccccc1)C(=O)O.
What is the InChIKey of 4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid?
The InChIKey is JIUSFDTZKDVUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O9/c1-14(23)13-29-22(28)20(31-16-10-6-3-7-11-16)19(25)17(24)12-18(21(26)27)30-15-8-4-2-5-9-15/h2-11,14,17-20,23-25H,12-13H2,1H3,(H,26,27).
What are the key properties of 4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid?
4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid has a molecular weight of 434.44 g/mol, XLogP of 1.00, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid is sourced from PubChem (CID 70543005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).