(2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C19H18F2O6 — CID 165095266

IUPAC(2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCc1ccccc1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F
InChIInChI=1S/C19H18F2O6/c1-8-5-3-4-6-11(8)25-16(22)12-10-7-9-13(12)17(23)26-14(9)15(10)27-18(24)19(2,20)21/h3-6,9-10,12-15H,7H2,1-2H3
InChIKeyJBWYZYOLPJWTPQ-UHFFFAOYSA-N
MW380.34 g/mol
LogP2.27
Rot. Bonds4

About (2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 165095266) has the molecular formula C19H18F2O6 and a molecular weight of 380.34 g/mol. Its IUPAC name is (2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID165095266
Molecular FormulaC19H18F2O6
Molecular Weight380.34 g/mol
Exact Mass380.11
IUPAC Name(2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCc1ccccc1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F
InChIInChI=1S/C19H18F2O6/c1-8-5-3-4-6-11(8)25-16(22)12-10-7-9-13(12)17(23)26-14(9)15(10)27-18(24)19(2,20)21/h3-6,9-10,12-15H,7H2,1-2H3
InChIKeyJBWYZYOLPJWTPQ-UHFFFAOYSA-N
XLogP2.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 165095266) is (2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is Cc1ccccc1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F.
What is the InChIKey of (2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is JBWYZYOLPJWTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O6/c1-8-5-3-4-6-11(8)25-16(22)12-10-7-9-13(12)17(23)26-14(9)15(10)27-18(24)19(2,20)21/h3-6,9-10,12-15H,7H2,1-2H3.
What are the key properties of (2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 380.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 165095266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).