tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate

C22H36O7 — CID 54708245

IUPACtetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1=C(O)[C@@H](COC(C)=O)OC1=O
InChIInChI=1S/C22H36O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-21(25)19-20(24)18(29-22(19)26)16-28-17(2)23/h18,24H,3-16H2,1-2H3/t18-/m1/s1
InChIKeyBEAXCCFCXWSSKR-GOSISDBHSA-N
MW412.52 g/mol
LogP4.53
Rot. Bonds16

About tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate

tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate (PubChem CID 54708245) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Nametetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate
PubChem CID54708245
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Nametetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1=C(O)[C@@H](COC(C)=O)OC1=O
InChIInChI=1S/C22H36O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-21(25)19-20(24)18(29-22(19)26)16-28-17(2)23/h18,24H,3-16H2,1-2H3/t18-/m1/s1
InChIKeyBEAXCCFCXWSSKR-GOSISDBHSA-N
XLogP4.53
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate (CID 54708245) is tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate is CCCCCCCCCCCCCCOC(=O)C1=C(O)[C@@H](COC(C)=O)OC1=O.
What is the InChIKey of tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate?
The InChIKey is BEAXCCFCXWSSKR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H36O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-21(25)19-20(24)18(29-22(19)26)16-28-17(2)23/h18,24H,3-16H2,1-2H3/t18-/m1/s1.
What are the key properties of tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate?
tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 4.53, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54708245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).