[(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid

C22H30O9 — CID 142492729

IUPAC[(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid
SMILESCCC(=O)O.CCC(=O)O[C@@H]1COC(Oc2ccccc2C(C)=O)C[C@H]1OC(=O)CC
InChIInChI=1S/C19H24O7.C3H6O2/c1-4-17(21)24-15-10-19(23-11-16(15)25-18(22)5-2)26-14-9-7-6-8-13(14)12(3)20;1-2-3(4)5/h6-9,15-16,19H,4-5,10-11H2,1-3H3;2H2,1H3,(H,4,5)/t15-,16-,19?;/m1./s1
InChIKeyQMPBNCUWNCVVRK-WHJWAZJASA-N
MW438.47 g/mol
LogP3.14
Rot. Bonds8

About [(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid

[(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid (PubChem CID 142492729) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is [(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid.

Molecular Properties

Compound Name[(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid
PubChem CID142492729
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name[(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid
SMILESCCC(=O)O.CCC(=O)O[C@@H]1COC(Oc2ccccc2C(C)=O)C[C@H]1OC(=O)CC
InChIInChI=1S/C19H24O7.C3H6O2/c1-4-17(21)24-15-10-19(23-11-16(15)25-18(22)5-2)26-14-9-7-6-8-13(14)12(3)20;1-2-3(4)5/h6-9,15-16,19H,4-5,10-11H2,1-3H3;2H2,1H3,(H,4,5)/t15-,16-,19?;/m1./s1
InChIKeyQMPBNCUWNCVVRK-WHJWAZJASA-N
XLogP3.14
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid?
The IUPAC name of [(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid (CID 142492729) is [(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid.
What is the SMILES notation for [(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid?
The canonical SMILES for [(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid is CCC(=O)O.CCC(=O)O[C@@H]1COC(Oc2ccccc2C(C)=O)C[C@H]1OC(=O)CC.
What is the InChIKey of [(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid?
The InChIKey is QMPBNCUWNCVVRK-WHJWAZJASA-N. The full InChI is InChI=1S/C19H24O7.C3H6O2/c1-4-17(21)24-15-10-19(23-11-16(15)25-18(22)5-2)26-14-9-7-6-8-13(14)12(3)20;1-2-3(4)5/h6-9,15-16,19H,4-5,10-11H2,1-3H3;2H2,1H3,(H,4,5)/t15-,16-,19?;/m1./s1.
What are the key properties of [(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid?
[(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid has a molecular weight of 438.47 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid is sourced from PubChem (CID 142492729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).