2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one

C14H22O3 — CID 44631618

IUPAC2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC1C=CC(=O)O1
InChIInChI=1S/C14H22O3/c1-9(2)11-5-4-10(3)8-12(11)16-14-7-6-13(15)17-14/h6-7,9-12,14H,4-5,8H2,1-3H3/t10-,11+,12-,14?/m1/s1
InChIKeyURWJVUPZIGIVFZ-JIROBOQZSA-N
MW238.33 g/mol
LogP2.90
Rot. Bonds3

About 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one

2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (PubChem CID 44631618) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.

Molecular Properties

Compound Name2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
PubChem CID44631618
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC1C=CC(=O)O1
InChIInChI=1S/C14H22O3/c1-9(2)11-5-4-10(3)8-12(11)16-14-7-6-13(15)17-14/h6-7,9-12,14H,4-5,8H2,1-3H3/t10-,11+,12-,14?/m1/s1
InChIKeyURWJVUPZIGIVFZ-JIROBOQZSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The IUPAC name of 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (CID 44631618) is 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.
What is the SMILES notation for 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The canonical SMILES for 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC1C=CC(=O)O1.
What is the InChIKey of 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The InChIKey is URWJVUPZIGIVFZ-JIROBOQZSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)11-5-4-10(3)8-12(11)16-14-7-6-13(15)17-14/h6-7,9-12,14H,4-5,8H2,1-3H3/t10-,11+,12-,14?/m1/s1.
What are the key properties of 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one has a molecular weight of 238.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is sourced from PubChem (CID 44631618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).