[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate

C24H42O7 — CID 54676866

IUPAC[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3
InChIKeyLITUBCVUXPBCGA-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.41
Rot. Bonds19

About [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate

[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate (PubChem CID 54676866) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate
PubChem CID54676866
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3
InChIKeyLITUBCVUXPBCGA-UHFFFAOYSA-N
XLogP5.41
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate?
The IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate (CID 54676866) is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate.
What is the SMILES notation for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate?
The canonical SMILES for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O.
What is the InChIKey of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate?
The InChIKey is LITUBCVUXPBCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3.
What are the key properties of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate?
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate has a molecular weight of 442.59 g/mol, XLogP of 5.41, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] octadecanoate is sourced from PubChem (CID 54676866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).