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

C18H30O6 — CID 54703588

IUPACdodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-17(21)15-16(20)14(13-19)24-18(15)22/h14,19-20H,2-13H2,1H3/t14-/m1/s1
InChIKeyHNHJQJIHJZCZEX-CQSZACIVSA-N
MW342.43 g/mol
LogP3.18
Rot. Bonds13

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

dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (PubChem CID 54703588) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Namedodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
PubChem CID54703588
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Namedodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-17(21)15-16(20)14(13-19)24-18(15)22/h14,19-20H,2-13H2,1H3/t14-/m1/s1
InChIKeyHNHJQJIHJZCZEX-CQSZACIVSA-N
XLogP3.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.18
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
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
CID 54727410
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-uran-5-one
CID 54690140
(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one
CID 54690056
[(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
nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
CID 54727419
tetradecyl (2R)-3-hydroxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727420

Frequently Asked Questions

What is the IUPAC name of dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (CID 54703588) is dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is CCCCCCCCCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O.
What is the InChIKey of dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The InChIKey is HNHJQJIHJZCZEX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-17(21)15-16(20)14(13-19)24-18(15)22/h14,19-20H,2-13H2,1H3/t14-/m1/s1.
What are the key properties of dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate has a molecular weight of 342.43 g/mol, XLogP of 3.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54703588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).