(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate

C15H16F2O6 — CID 90328375

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
SMILESC=C(COC(=O)C(C)(F)F)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H16F2O6/c1-6(5-21-14(20)15(2,16)17)12(18)22-10-7-3-8-9(4-7)13(19)23-11(8)10/h7-11H,1,3-5H2,2H3
InChIKeyWPCRSPKGCKIWJQ-UHFFFAOYSA-N
MW330.28 g/mol
LogP1.23
Rot. Bonds5

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate (PubChem CID 90328375) has the molecular formula C15H16F2O6 and a molecular weight of 330.28 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
PubChem CID90328375
Molecular FormulaC15H16F2O6
Molecular Weight330.28 g/mol
Exact Mass330.09
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
SMILESC=C(COC(=O)C(C)(F)F)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H16F2O6/c1-6(5-21-14(20)15(2,16)17)12(18)22-10-7-3-8-9(4-7)13(19)23-11(8)10/h7-11H,1,3-5H2,2H3
InChIKeyWPCRSPKGCKIWJQ-UHFFFAOYSA-N
XLogP1.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate (CID 90328375) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate is C=C(COC(=O)C(C)(F)F)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate?
The InChIKey is WPCRSPKGCKIWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O6/c1-6(5-21-14(20)15(2,16)17)12(18)22-10-7-3-8-9(4-7)13(19)23-11(8)10/h7-11H,1,3-5H2,2H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate has a molecular weight of 330.28 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate is sourced from PubChem (CID 90328375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).