[1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate

C20H27F3O7 — CID 158994287

IUPAC[1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2(C(C)(C)OC3(C)COC(O)(C(F)(F)F)C3)CC1OC2=O
InChIInChI=1S/C20H27F3O7/c1-11(2)14(24)28-12-6-7-18(8-13(12)29-15(18)25)16(3,4)30-17(5)9-19(26,27-10-17)20(21,22)23/h12-13,26H,1,6-10H2,2-5H3
InChIKeyNXLLUPFFEBWHER-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.80
Rot. Bonds5

About [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate

[1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate (PubChem CID 158994287) has the molecular formula C20H27F3O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate
PubChem CID158994287
Molecular FormulaC20H27F3O7
Molecular Weight436.42 g/mol
Exact Mass436.17
IUPAC Name[1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2(C(C)(C)OC3(C)COC(O)(C(F)(F)F)C3)CC1OC2=O
InChIInChI=1S/C20H27F3O7/c1-11(2)14(24)28-12-6-7-18(8-13(12)29-15(18)25)16(3,4)30-17(5)9-19(26,27-10-17)20(21,22)23/h12-13,26H,1,6-10H2,2-5H3
InChIKeyNXLLUPFFEBWHER-UHFFFAOYSA-N
XLogP2.80
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate
CID 129145485
[2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate
CID 59711388
(6-fluoro-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 66950305
[2-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
CID 141230505
1,1,1,3,3,3-hexafluoropropan-2-yl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 149212187
[4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
CID 129118748
[8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate
CID 89000471
[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 163065822
[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate
CID 129118859
[9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129119178
7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane
CID 158453930
[5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 129119196

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate (CID 158994287) is [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC2(C(C)(C)OC3(C)COC(O)(C(F)(F)F)C3)CC1OC2=O.
What is the InChIKey of [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate?
The InChIKey is NXLLUPFFEBWHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O7/c1-11(2)14(24)28-12-6-7-18(8-13(12)29-15(18)25)16(3,4)30-17(5)9-19(26,27-10-17)20(21,22)23/h12-13,26H,1,6-10H2,2-5H3.
What are the key properties of [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate?
[1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate has a molecular weight of 436.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxypropan-2-yl]-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 158994287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).