[(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C18H20O4 — CID 7617869

IUPAC[(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H]3CCCCC3=O)coc2c1C
InChIInChI=1S/C18H20O4/c1-11-7-8-14-13(10-21-18(14)12(11)2)9-17(20)22-16-6-4-3-5-15(16)19/h7-8,10,16H,3-6,9H2,1-2H3/t16-/m1/s1
InChIKeyZALWGYZOWDRIPS-MRXNPFEDSA-N
MW300.35 g/mol
LogP3.65
Rot. Bonds3

About [(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7617869) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7617869
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H]3CCCCC3=O)coc2c1C
InChIInChI=1S/C18H20O4/c1-11-7-8-14-13(10-21-18(14)12(11)2)9-17(20)22-16-6-4-3-5-15(16)19/h7-8,10,16H,3-6,9H2,1-2H3/t16-/m1/s1
InChIKeyZALWGYZOWDRIPS-MRXNPFEDSA-N
XLogP3.65
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 7617869) is [(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)O[C@@H]3CCCCC3=O)coc2c1C.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is ZALWGYZOWDRIPS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20O4/c1-11-7-8-14-13(10-21-18(14)12(11)2)9-17(20)22-16-6-4-3-5-15(16)19/h7-8,10,16H,3-6,9H2,1-2H3/t16-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 300.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7617869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).