methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate

C21H24O5 — CID 550586

IUPACmethyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate
SMILESCOC(=O)C(=O)C1CCCCC1C1(c2ccccc2)C(=O)C2CCOC21
InChIInChI=1S/C21H24O5/c1-25-20(24)17(22)14-9-5-6-10-16(14)21(13-7-3-2-4-8-13)18(23)15-11-12-26-19(15)21/h2-4,7-8,14-16,19H,5-6,9-12H2,1H3
InChIKeyFCVAAPUSLAMQIT-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.46
Rot. Bonds4

About methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate

methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate (PubChem CID 550586) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate
PubChem CID550586
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namemethyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate
SMILESCOC(=O)C(=O)C1CCCCC1C1(c2ccccc2)C(=O)C2CCOC21
InChIInChI=1S/C21H24O5/c1-25-20(24)17(22)14-9-5-6-10-16(14)21(13-7-3-2-4-8-13)18(23)15-11-12-26-19(15)21/h2-4,7-8,14-16,19H,5-6,9-12H2,1H3
InChIKeyFCVAAPUSLAMQIT-UHFFFAOYSA-N
XLogP2.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate?
The IUPAC name of methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate (CID 550586) is methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate is COC(=O)C(=O)C1CCCCC1C1(c2ccccc2)C(=O)C2CCOC21.
What is the InChIKey of methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate?
The InChIKey is FCVAAPUSLAMQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-25-20(24)17(22)14-9-5-6-10-16(14)21(13-7-3-2-4-8-13)18(23)15-11-12-26-19(15)21/h2-4,7-8,14-16,19H,5-6,9-12H2,1H3.
What are the key properties of methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate?
methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate has a molecular weight of 356.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate is sourced from PubChem (CID 550586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).