3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C42H49F3O10 — CID 123666358

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(O)(CC1CC2C=CC1C2)C(F)(F)F.O=C(OC1C2CC3C(=O)OC1C3C2)C1CC2C=CC1C2.O=C(OC1C2CC3C(=O)OC1C3O2)C1CC2C=CC1C2
InChIInChI=1S/C16H18O4.C15H16O5.C11H15F3O/c17-15(10-4-7-1-2-8(10)3-7)19-13-9-5-11-12(6-9)16(18)20-14(11)13;16-14(8-4-6-1-2-7(8)3-6)19-12-10-5-9-11(18-10)13(12)20-15(9)17;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h1-2,7-14H,3-6H2;1-2,6-13H,3-5H2;2-3,7-9,15H,4-6H2,1H3
InChIKeyJVDNIZWFKDDGME-UHFFFAOYSA-N
MW770.84 g/mol
LogP5.42
Rot. Bonds6

About 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 123666358) has the molecular formula C42H49F3O10 and a molecular weight of 770.84 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID123666358
Molecular FormulaC42H49F3O10
Molecular Weight770.84 g/mol
Exact Mass770.33
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(O)(CC1CC2C=CC1C2)C(F)(F)F.O=C(OC1C2CC3C(=O)OC1C3C2)C1CC2C=CC1C2.O=C(OC1C2CC3C(=O)OC1C3O2)C1CC2C=CC1C2
InChIInChI=1S/C16H18O4.C15H16O5.C11H15F3O/c17-15(10-4-7-1-2-8(10)3-7)19-13-9-5-11-12(6-9)16(18)20-14(11)13;16-14(8-4-6-1-2-7(8)3-6)19-12-10-5-9-11(18-10)13(12)20-15(9)17;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h1-2,7-14H,3-6H2;1-2,6-13H,3-5H2;2-3,7-9,15H,4-6H2,1H3
InChIKeyJVDNIZWFKDDGME-UHFFFAOYSA-N
XLogP5.42
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.84
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 123666358) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(O)(CC1CC2C=CC1C2)C(F)(F)F.O=C(OC1C2CC3C(=O)OC1C3C2)C1CC2C=CC1C2.O=C(OC1C2CC3C(=O)OC1C3O2)C1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JVDNIZWFKDDGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4.C15H16O5.C11H15F3O/c17-15(10-4-7-1-2-8(10)3-7)19-13-9-5-11-12(6-9)16(18)20-14(11)13;16-14(8-4-6-1-2-7(8)3-6)19-12-10-5-9-11(18-10)13(12)20-15(9)17;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h1-2,7-14H,3-6H2;1-2,6-13H,3-5H2;2-3,7-9,15H,4-6H2,1H3.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 770.84 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 123666358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).