octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate

C14H22O6 — CID 54705237

IUPACoctyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C14H22O6/c1-2-3-4-5-6-7-8-19-13(17)11-12(16)10(9-15)20-14(11)18/h10,15-16H,2-9H2,1H3/t10-/m1/s1
InChIKeyLNSNYVUXRMJMEN-SNVBAGLBSA-N
MW286.32 g/mol
LogP1.62
Rot. Bonds9

About octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate

octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (PubChem CID 54705237) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Nameoctyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
PubChem CID54705237
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nameoctyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C14H22O6/c1-2-3-4-5-6-7-8-19-13(17)11-12(16)10(9-15)20-14(11)18/h10,15-16H,2-9H2,1H3/t10-/m1/s1
InChIKeyLNSNYVUXRMJMEN-SNVBAGLBSA-N
XLogP1.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(R)-4-Hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone
CID 54678922
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
CID 54685915
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate
CID 70240311
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-uran-5-one
CID 54690140
[(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727407
[(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727408
[(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727409
decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727415
tetradecyl (2R)-3-hydroxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727420
Diethyl 2-(1-hydroxyheptadecylidene)propanedioate
CID 56659598
1,3-Diethyl 2-(1-hydroxyhexadecylidene)propanedioate
CID 56666522
Diethyl 2-(1-hydroxypentadecylidene)propanedioate
CID 56669931

Frequently Asked Questions

What is the IUPAC name of octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (CID 54705237) is octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is CCCCCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O.
What is the InChIKey of octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The InChIKey is LNSNYVUXRMJMEN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22O6/c1-2-3-4-5-6-7-8-19-13(17)11-12(16)10(9-15)20-14(11)18/h10,15-16H,2-9H2,1H3/t10-/m1/s1.
What are the key properties of octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54705237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).