[(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate

C13H20O6 — CID 11778006

IUPAC[(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate
SMILESCCCCCC(=O)OC[C@@H](O)[C@H](O)C1=CC(=O)OC1
InChIInChI=1S/C13H20O6/c1-2-3-4-5-11(15)19-8-10(14)13(17)9-6-12(16)18-7-9/h6,10,13-14,17H,2-5,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyOSCLZPCUGNFFGD-ZWNOBZJWSA-N
MW272.30 g/mol
LogP0.31
Rot. Bonds8

About [(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate

[(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate (PubChem CID 11778006) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate.

Molecular Properties

Compound Name[(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate
PubChem CID11778006
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate
SMILESCCCCCC(=O)OC[C@@H](O)[C@H](O)C1=CC(=O)OC1
InChIInChI=1S/C13H20O6/c1-2-3-4-5-11(15)19-8-10(14)13(17)9-6-12(16)18-7-9/h6,10,13-14,17H,2-5,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyOSCLZPCUGNFFGD-ZWNOBZJWSA-N
XLogP0.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate?
The IUPAC name of [(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate (CID 11778006) is [(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate.
What is the SMILES notation for [(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate?
The canonical SMILES for [(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate is CCCCCC(=O)OC[C@@H](O)[C@H](O)C1=CC(=O)OC1.
What is the InChIKey of [(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate?
The InChIKey is OSCLZPCUGNFFGD-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H20O6/c1-2-3-4-5-11(15)19-8-10(14)13(17)9-6-12(16)18-7-9/h6,10,13-14,17H,2-5,7-8H2,1H3/t10-,13-/m1/s1.
What are the key properties of [(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate?
[(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate has a molecular weight of 272.30 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-dihydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate is sourced from PubChem (CID 11778006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).