2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)

C178H239F10O29S5+5 — CID 159582051

IUPAC2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
SMILESCC(F)(F)C(=O)OC1(C)C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC1C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC1CCCCC1)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCc1ccccc1)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(OCOCC1CCCCC1)(C3)C2.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/C27H38F2O5.C26H36F2O5.C22H32F2O5.C22H26F2O5.C21H32F2O4.5C12H15OS/c1-24(34-22(30)25(2,28)29)20-6-19-7-21(24)13-27(11-19,12-20)23(31)33-15-32-14-26-8-16-3-17(9-26)5-18(4-16)10-26;1-25(27,28)23(29)33-22-19-7-16-8-20(22)11-26(9-16,10-19)24(30)32-13-31-12-21-17-3-14-2-15(5-17)6-18(21)4-14;2*1-21(23,24)19(25)29-18-16-7-15-8-17(18)11-22(9-15,10-16)20(26)28-13-27-12-14-5-3-2-4-6-14;1-20(22,23)19(24)27-18-16-7-15-8-17(18)11-21(9-15,10-16)26-13-25-12-14-5-3-2-4-6-14;5*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h16-21H,3-15H2,1-2H3;14-22H,2-13H2,1H3;14-18H,2-13H2,1H3;2-6,15-18H,7-13H2,1H3;14-18H,2-13H2,1H3;5*1-3,6-7H,4-5,8-10H2/q;;;;;5*+1
InChIKeyMJDIEEYLLNDCLD-UHFFFAOYSA-N
MW3193.16 g/mol
LogP35.16
Rot. Bonds50

About 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)

2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) (PubChem CID 159582051) has the molecular formula C178H239F10O29S5+5 and a molecular weight of 3193.16 g/mol. Its IUPAC name is 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone).

Molecular Properties

Compound Name2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
PubChem CID159582051
Molecular FormulaC178H239F10O29S5+5
Molecular Weight3193.16 g/mol
Exact Mass3190.56
IUPAC Name2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
SMILESCC(F)(F)C(=O)OC1(C)C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC1C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC1CCCCC1)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCc1ccccc1)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(OCOCC1CCCCC1)(C3)C2.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/C27H38F2O5.C26H36F2O5.C22H32F2O5.C22H26F2O5.C21H32F2O4.5C12H15OS/c1-24(34-22(30)25(2,28)29)20-6-19-7-21(24)13-27(11-19,12-20)23(31)33-15-32-14-26-8-16-3-17(9-26)5-18(4-16)10-26;1-25(27,28)23(29)33-22-19-7-16-8-20(22)11-26(9-16,10-19)24(30)32-13-31-12-21-17-3-14-2-15(5-17)6-18(21)4-14;2*1-21(23,24)19(25)29-18-16-7-15-8-17(18)11-22(9-15,10-16)20(26)28-13-27-12-14-5-3-2-4-6-14;1-20(22,23)19(24)27-18-16-7-15-8-17(18)11-21(9-15,10-16)26-13-25-12-14-5-3-2-4-6-14;5*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h16-21H,3-15H2,1-2H3;14-22H,2-13H2,1H3;14-18H,2-13H2,1H3;2-6,15-18H,7-13H2,1H3;14-18H,2-13H2,1H3;5*1-3,6-7H,4-5,8-10H2/q;;;;;5*+1
InChIKeyMJDIEEYLLNDCLD-UHFFFAOYSA-N
XLogP35.16
TPSA377.43 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds50
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003193.16
LogP ≤ 535.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
The IUPAC name of 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) (CID 159582051) is 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone).
What is the SMILES notation for 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
The canonical SMILES for 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) is CC(F)(F)C(=O)OC1(C)C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC1C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC1CCCCC1)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCc1ccccc1)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(OCOCC1CCCCC1)(C3)C2.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.
What is the InChIKey of 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
The InChIKey is MJDIEEYLLNDCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O5.C26H36F2O5.C22H32F2O5.C22H26F2O5.C21H32F2O4.5C12H15OS/c1-24(34-22(30)25(2,28)29)20-6-19-7-21(24)13-27(11-19,12-20)23(31)33-15-32-14-26-8-16-3-17(9-26)5-18(4-16)10-26;1-25(27,28)23(29)33-22-19-7-16-8-20(22)11-26(9-16,10-19)24(30)32-13-31-12-21-17-3-14-2-15(5-17)6-18(21)4-14;2*1-21(23,24)19(25)29-18-16-7-15-8-17(18)11-22(9-15,10-16)20(26)28-13-27-12-14-5-3-2-4-6-14;1-20(22,23)19(24)27-18-16-7-15-8-17(18)11-21(9-15,10-16)26-13-25-12-14-5-3-2-4-6-14;5*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h16-21H,3-15H2,1-2H3;14-22H,2-13H2,1H3;14-18H,2-13H2,1H3;2-6,15-18H,7-13H2,1H3;14-18H,2-13H2,1H3;5*1-3,6-7H,4-5,8-10H2/q;;;;;5*+1.
What are the key properties of 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) has a molecular weight of 3193.16 g/mol, XLogP of 35.16, 50 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) is sourced from PubChem (CID 159582051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).