[4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C15H15F3O7 — CID 89132989

IUPAC[4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)CC(=O)OC1C2OC(=O)C3C[C@@H]1OC32)C(F)(F)F
InChIInChI=1S/C15H15F3O7/c1-5(22-13(20)6(2)15(16,17)18)3-9(19)24-11-8-4-7-10(23-8)12(11)25-14(7)21/h5,7-8,10-12H,2-4H2,1H3/t5?,7?,8-,10?,11?,12?/m0/s1
InChIKeyKZEPNHILFRSLJL-AAUAVIORSA-N
MW364.27 g/mol
LogP1.05
Rot. Bonds5

About [4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 89132989) has the molecular formula C15H15F3O7 and a molecular weight of 364.27 g/mol. Its IUPAC name is [4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID89132989
Molecular FormulaC15H15F3O7
Molecular Weight364.27 g/mol
Exact Mass364.08
IUPAC Name[4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)CC(=O)OC1C2OC(=O)C3C[C@@H]1OC32)C(F)(F)F
InChIInChI=1S/C15H15F3O7/c1-5(22-13(20)6(2)15(16,17)18)3-9(19)24-11-8-4-7-10(23-8)12(11)25-14(7)21/h5,7-8,10-12H,2-4H2,1H3/t5?,7?,8-,10?,11?,12?/m0/s1
InChIKeyKZEPNHILFRSLJL-AAUAVIORSA-N
XLogP1.05
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 89132989) is [4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)CC(=O)OC1C2OC(=O)C3C[C@@H]1OC32)C(F)(F)F.
What is the InChIKey of [4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KZEPNHILFRSLJL-AAUAVIORSA-N. The full InChI is InChI=1S/C15H15F3O7/c1-5(22-13(20)6(2)15(16,17)18)3-9(19)24-11-8-4-7-10(23-8)12(11)25-14(7)21/h5,7-8,10-12H,2-4H2,1H3/t5?,7?,8-,10?,11?,12?/m0/s1.
What are the key properties of [4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 364.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 89132989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).