[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate

C13H18O3 — CID 849243

IUPAC[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
SMILESC[C@@H]1CC(OC(=O)c2ccco2)C[C@H](C)C1
InChIInChI=1S/C13H18O3/c1-9-6-10(2)8-11(7-9)16-13(14)12-4-3-5-15-12/h3-5,9-11H,6-8H2,1-2H3/t9-,10+,11?
InChIKeyFIKQUSILOYALPR-ZACCUICWSA-N
MW222.28 g/mol
LogP3.26
Rot. Bonds2

About [(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate

[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate (PubChem CID 849243) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate.

Molecular Properties

Compound Name[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
PubChem CID849243
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
SMILESC[C@@H]1CC(OC(=O)c2ccco2)C[C@H](C)C1
InChIInChI=1S/C13H18O3/c1-9-6-10(2)8-11(7-9)16-13(14)12-4-3-5-15-12/h3-5,9-11H,6-8H2,1-2H3/t9-,10+,11?
InChIKeyFIKQUSILOYALPR-ZACCUICWSA-N
XLogP3.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl furan-2-carboxylate
CID 565207
N-(3,5-dimethylcyclohexyl)furan-2-carboxamide
CID 64722741
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[16-(furan-2-carbonyloxy)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] furan-2-carboxylate
CID 170936704
[(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate
CID 11872133
(3,5-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 3554553
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(furan-2-yl)methanone
CID 669413
(3-methylcyclobutyl) furan-3-carboxylate
CID 130683637
[(3S,3aS,6R,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate
CID 7075036
(3,5-dimethylcyclohexyl) 2-(methylamino)benzoate
CID 64731834
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate
CID 10825072
1-(furan-2-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800878

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate?
The IUPAC name of [(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate (CID 849243) is [(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate.
What is the SMILES notation for [(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate?
The canonical SMILES for [(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate is C[C@@H]1CC(OC(=O)c2ccco2)C[C@H](C)C1.
What is the InChIKey of [(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate?
The InChIKey is FIKQUSILOYALPR-ZACCUICWSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-6-10(2)8-11(7-9)16-13(14)12-4-3-5-15-12/h3-5,9-11H,6-8H2,1-2H3/t9-,10+,11?.
What are the key properties of [(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate?
[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate is sourced from PubChem (CID 849243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).