(2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C166H206F14O54 — CID 159789729

IUPAC(2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1
InChIInChI=1S/2C26H32F2O8.C25H30F2O8.C25H32F2O6.C22H28F2O8.2C21H26F2O8/c1-3-26(13-5-11-4-12(7-13)8-14(26)6-11)36-23(31)19-16-9-15-18(19)22(30)35-21(15)20(16)34-17(29)10-33-24(32)25(2,27)28;1-3-26(13-5-11-4-12(7-13)8-14(26)6-11)36-17(29)10-33-22(30)18-15-9-16-19(18)23(31)34-20(16)21(15)35-24(32)25(2,27)28;1-24(12-4-10-3-11(6-12)7-13(24)5-10)35-16(28)9-32-21(29)17-14-8-15-18(17)22(30)33-19(15)20(14)34-23(31)25(2,26)27;1-10(2)25(13-5-11-4-12(7-13)8-14(25)6-11)33-22(29)18-16-9-15-17(18)21(28)31-19(15)20(16)32-23(30)24(3,26)27;1-3-22(7-5-4-6-8-22)32-13(25)10-29-18(26)14-11-9-12-15(14)19(27)30-16(12)17(11)31-20(28)21(2,23)24;1-20(6-4-3-5-7-20)31-12(24)9-28-17(25)13-10-8-11-14(13)18(26)29-15(11)16(10)30-19(27)21(2,22)23;1-3-21(6-4-5-7-21)31-12(24)9-28-17(25)13-10-8-11-14(13)18(26)29-15(11)16(10)30-19(27)20(2,22)23/h2*11-16,18-21H,3-10H2,1-2H3;10-15,17-20H,3-9H2,1-2H3;10-20H,4-9H2,1-3H3;11-12,14-17H,3-10H2,1-2H3;2*10-11,13-16H,3-9H2,1-2H3
InChIKeyNIKFLYLVSWRWGQ-UHFFFAOYSA-N
MW3331.39 g/mol
LogP19.42
Rot. Bonds45

About (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 159789729) has the molecular formula C166H206F14O54 and a molecular weight of 3331.39 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID159789729
Molecular FormulaC166H206F14O54
Molecular Weight3331.39 g/mol
Exact Mass3329.31
IUPAC Name(2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1
InChIInChI=1S/2C26H32F2O8.C25H30F2O8.C25H32F2O6.C22H28F2O8.2C21H26F2O8/c1-3-26(13-5-11-4-12(7-13)8-14(26)6-11)36-23(31)19-16-9-15-18(19)22(30)35-21(15)20(16)34-17(29)10-33-24(32)25(2,27)28;1-3-26(13-5-11-4-12(7-13)8-14(26)6-11)36-17(29)10-33-22(30)18-15-9-16-19(18)23(31)34-20(16)21(15)35-24(32)25(2,27)28;1-24(12-4-10-3-11(6-12)7-13(24)5-10)35-16(28)9-32-21(29)17-14-8-15-18(17)22(30)33-19(15)20(14)34-23(31)25(2,26)27;1-10(2)25(13-5-11-4-12(7-13)8-14(25)6-11)33-22(29)18-16-9-15-17(18)21(28)31-19(15)20(16)32-23(30)24(3,26)27;1-3-22(7-5-4-6-8-22)32-13(25)10-29-18(26)14-11-9-12-15(14)19(27)30-16(12)17(11)31-20(28)21(2,23)24;1-20(6-4-3-5-7-20)31-12(24)9-28-17(25)13-10-8-11-14(13)18(26)29-15(11)16(10)30-19(27)21(2,22)23;1-3-21(6-4-5-7-21)31-12(24)9-28-17(25)13-10-8-11-14(13)18(26)29-15(11)16(10)30-19(27)20(2,22)23/h2*11-16,18-21H,3-10H2,1-2H3;10-15,17-20H,3-9H2,1-2H3;10-20H,4-9H2,1-3H3;11-12,14-17H,3-10H2,1-2H3;2*10-11,13-16H,3-9H2,1-2H3
InChIKeyNIKFLYLVSWRWGQ-UHFFFAOYSA-N
XLogP19.42
TPSA710.10 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds45
Heavy Atoms234
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003331.39
LogP ≤ 519.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 159789729) is (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is NIKFLYLVSWRWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H32F2O8.C25H30F2O8.C25H32F2O6.C22H28F2O8.2C21H26F2O8/c1-3-26(13-5-11-4-12(7-13)8-14(26)6-11)36-23(31)19-16-9-15-18(19)22(30)35-21(15)20(16)34-17(29)10-33-24(32)25(2,27)28;1-3-26(13-5-11-4-12(7-13)8-14(26)6-11)36-17(29)10-33-22(30)18-15-9-16-19(18)23(31)34-20(16)21(15)35-24(32)25(2,27)28;1-24(12-4-10-3-11(6-12)7-13(24)5-10)35-16(28)9-32-21(29)17-14-8-15-18(17)22(30)33-19(15)20(14)34-23(31)25(2,26)27;1-10(2)25(13-5-11-4-12(7-13)8-14(25)6-11)33-22(29)18-16-9-15-17(18)21(28)31-19(15)20(16)32-23(30)24(3,26)27;1-3-22(7-5-4-6-8-22)32-13(25)10-29-18(26)14-11-9-12-15(14)19(27)30-16(12)17(11)31-20(28)21(2,23)24;1-20(6-4-3-5-7-20)31-12(24)9-28-17(25)13-10-8-11-14(13)18(26)29-15(11)16(10)30-19(27)21(2,22)23;1-3-21(6-4-5-7-21)31-12(24)9-28-17(25)13-10-8-11-14(13)18(26)29-15(11)16(10)30-19(27)20(2,22)23/h2*11-16,18-21H,3-10H2,1-2H3;10-15,17-20H,3-9H2,1-2H3;10-20H,4-9H2,1-3H3;11-12,14-17H,3-10H2,1-2H3;2*10-11,13-16H,3-9H2,1-2H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 3331.39 g/mol, XLogP of 19.42, 45 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 159789729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).