[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C19H24O7 — CID 90682309

IUPAC[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC(CO)C2OC(=O)C(O)=C2O)cc1
InChIInChI=1S/C19H24O7/c1-10(2)8-12-4-6-13(7-5-12)11(3)18(23)25-14(9-20)17-15(21)16(22)19(24)26-17/h4-7,10-11,14,17,20-22H,8-9H2,1-3H3
InChIKeyYNKKAGIHMCBODM-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.15
Rot. Bonds7

About [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 90682309) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID90682309
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC(CO)C2OC(=O)C(O)=C2O)cc1
InChIInChI=1S/C19H24O7/c1-10(2)8-12-4-6-13(7-5-12)11(3)18(23)25-14(9-20)17-15(21)16(22)19(24)26-17/h4-7,10-11,14,17,20-22H,8-9H2,1-3H3
InChIKeyYNKKAGIHMCBODM-UHFFFAOYSA-N
XLogP2.15
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 90682309) is [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OC(CO)C2OC(=O)C(O)=C2O)cc1.
What is the InChIKey of [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is YNKKAGIHMCBODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O7/c1-10(2)8-12-4-6-13(7-5-12)11(3)18(23)25-14(9-20)17-15(21)16(22)19(24)26-17/h4-7,10-11,14,17,20-22H,8-9H2,1-3H3.
What are the key properties of [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 364.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 90682309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).