2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C27H48O10 — CID 141246205

IUPAC2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCCC(=O)C(O)CO)C(=O)O
InChIInChI=1S/C27H48O10/c28-21-23(30)22(29)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-37-25(33)20-27(36,26(34)35)19-24(31)32/h23,28,30,36H,1-21H2,(H,31,32)(H,34,35)
InChIKeyLQYDGJJCJODNCA-UHFFFAOYSA-N
MW532.67 g/mol
LogP3.76
Rot. Bonds26

About 2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 141246205) has the molecular formula C27H48O10 and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID141246205
Molecular FormulaC27H48O10
Molecular Weight532.67 g/mol
Exact Mass532.32
IUPAC Name2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCCC(=O)C(O)CO)C(=O)O
InChIInChI=1S/C27H48O10/c28-21-23(30)22(29)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-37-25(33)20-27(36,26(34)35)19-24(31)32/h23,28,30,36H,1-21H2,(H,31,32)(H,34,35)
InChIKeyLQYDGJJCJODNCA-UHFFFAOYSA-N
XLogP3.76
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 141246205) is 2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCCC(=O)C(O)CO)C(=O)O.
What is the InChIKey of 2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is LQYDGJJCJODNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O10/c28-21-23(30)22(29)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-37-25(33)20-27(36,26(34)35)19-24(31)32/h23,28,30,36H,1-21H2,(H,31,32)(H,34,35).
What are the key properties of 2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 532.67 g/mol, XLogP of 3.76, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 141246205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).