3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate

C97H137F14O31S-7 — CID 160651386

About 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate

3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate (PubChem CID 160651386) has the molecular formula C97H137F14O31S-7 and a molecular weight of 2097.17 g/mol. Its IUPAC name is 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate.

Molecular Properties

• Compound Name: 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate
• PubChem CID: 160651386
• Molecular Formula: C97H137F14O31S-7
• Molecular Weight: 2097.17 g/mol
• Exact Mass: 2095.87
• IUPAC Name: 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate
• SMILES: CC(C)C(OC(=O)CC1CCCCC1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)OC1CCCCC1)C(F)(F)C(=O)[O-].CC(C)C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)C1CC2C=CC1C2)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)C1CC2CCC1C2)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)C1CCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)C1CCCCC1)C(F)(F)C(=O)[O-]
• InChI: InChI=1S/C15H22F2O4.C15H20F2O4.2C14H22F2O4.C13H18F2O6S.C13H20F2O5.C13H20F2O4/c2*1-8(2)5-12(15(16,17)14(19)20)21-13(18)11-7-9-3-4-10(11)6-9;1-9(2)12(14(15,16)13(18)19)20-11(17)8-10-6-4-3-5-7-10;1-9(2)8-11(14(15,16)13(18)19)20-12(17)10-6-4-3-5-7-10;1-5(2)11(13(14,15)12(16)17)20-9-6-3-7-8(4-6)22(18,19)21-10(7)9;1-8(2)10(13(14,15)11(16)17)20-12(18)19-9-6-4-3-5-7-9;1-8(2)7-10(13(14,15)12(17)18)19-11(16)9-5-3-4-6-9/h8-12H,3-7H2,1-2H3,(H,19,20);3-4,8-12H,5-7H2,1-2H3,(H,19,20);9-10,12H,3-8H2,1-2H3,(H,18,19);9-11H,3-8H2,1-2H3,(H,18,19);5-11H,3-4H2,1-2H3,(H,16,17);8-10H,3-7H2,1-2H3,(H,16,17);8-10H,3-7H2,1-2H3,(H,17,18)/p-7
• InChIKey: RKLTVFKQIXBBEW-UHFFFAOYSA-G
• XLogP: 10.45
• TPSA: 500.54 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2097.17
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate?

The IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate (CID 160651386) is 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate.

What is the SMILES notation for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate?

The canonical SMILES for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate is CC(C)C(OC(=O)CC1CCCCC1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)OC1CCCCC1)C(F)(F)C(=O)[O-].CC(C)C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)C1CC2C=CC1C2)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)C1CC2CCC1C2)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)C1CCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)C1CCCCC1)C(F)(F)C(=O)[O-].

What is the InChIKey of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate?

The InChIKey is RKLTVFKQIXBBEW-UHFFFAOYSA-G. The full InChI is InChI=1S/C15H22F2O4.C15H20F2O4.2C14H22F2O4.C13H18F2O6S.C13H20F2O5.C13H20F2O4/c2*1-8(2)5-12(15(16,17)14(19)20)21-13(18)11-7-9-3-4-10(11)6-9;1-9(2)12(14(15,16)13(18)19)20-11(17)8-10-6-4-3-5-7-10;1-9(2)8-11(14(15,16)13(18)19)20-12(17)10-6-4-3-5-7-10;1-5(2)11(13(14,15)12(16)17)20-9-6-3-7-8(4-6)22(18,19)21-10(7)9;1-8(2)10(13(14,15)11(16)17)20-12(18)19-9-6-4-3-5-7-9;1-8(2)7-10(13(14,15)12(17)18)19-11(16)9-5-3-4-6-9/h8-12H,3-7H2,1-2H3,(H,19,20);3-4,8-12H,5-7H2,1-2H3,(H,19,20);9-10,12H,3-8H2,1-2H3,(H,18,19);9-11H,3-8H2,1-2H3,(H,18,19);5-11H,3-4H2,1-2H3,(H,16,17);8-10H,3-7H2,1-2H3,(H,16,17);8-10H,3-7H2,1-2H3,(H,17,18)/p-7.

What are the key properties of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate?

3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate has a molecular weight of 2097.17 g/mol, XLogP of 10.45, 40 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(cyclohexanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-4-methylpentanoate;3-(cyclopentanecarbonyloxy)-2,2-difluoro-5-methylhexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 160651386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).