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

C12H16O6 — CID 54684901

IUPACcyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESO=C(OC1CCCCC1)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C12H16O6/c13-6-8-10(14)9(12(16)18-8)11(15)17-7-4-2-1-3-5-7/h7-8,13-14H,1-6H2/t8-/m1/s1
InChIKeyCCUMOKANQOIMMH-MRVPVSSYSA-N
MW256.25 g/mol
LogP0.59
Rot. Bonds3

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

cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (PubChem CID 54684901) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Namecyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
PubChem CID54684901
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namecyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESO=C(OC1CCCCC1)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C12H16O6/c13-6-8-10(14)9(12(16)18-8)11(15)17-7-4-2-1-3-5-7/h7-8,13-14H,1-6H2/t8-/m1/s1
InChIKeyCCUMOKANQOIMMH-MRVPVSSYSA-N
XLogP0.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727409
5-Hydroxymethyl-4-methoxy-2-oxo-2,5-dihydro-furan-3-carboxylic acid tetradecyl ester
CID 11132788
dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54703588
tetradecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54705172
octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54705237
decyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54715863
4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one
CID 54709935
4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
CID 153282823
2-Ethyl-3,4-dihydroxy-2,5-dihydropyran-6-one;hexan-1-ol
CID 175431423
ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate
CID 10824978
[(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54707676
tetradecyl (2R)-2-(acetyloxymethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate
CID 54708245

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (CID 54684901) is cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is O=C(OC1CCCCC1)C1=C(O)[C@@H](CO)OC1=O.
What is the InChIKey of cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The InChIKey is CCUMOKANQOIMMH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16O6/c13-6-8-10(14)9(12(16)18-8)11(15)17-7-4-2-1-3-5-7/h7-8,13-14H,1-6H2/t8-/m1/s1.
What are the key properties of cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54684901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).