[5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate

C142H210F14O30S — CID 158913180

IUPAC[5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(COC1CSCCO1)(C3)C2.CC(OCC12CC3CC(CC(C3)C1)C2)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(OCCC1CCCCC1)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(OCCOc1ccccc1)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CCOC(C)OCC12CC3CC(O)(CC(C1)C3OC(=O)C(C)(F)F)C2.COC12CC3CC(CO)(CC(C1)C3OC(=O)C(C)(F)F)C2.COCOCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2
InChIInChI=1S/C27H40F2O4.C24H32F2O5.C24H38F2O4.C18H28F2O5.C18H26F2O4S.C16H24F2O4.C15H22F2O4/c1-16(31-14-26-8-17-3-18(9-26)5-19(4-17)10-26)32-15-27-11-20-6-21(12-27)23(22(7-20)13-27)33-24(30)25(2,28)29;1-16(28-8-9-29-20-6-4-3-5-7-20)30-15-24-12-17-10-18(13-24)21(19(11-17)14-24)31-22(27)23(2,25)26;1-16(28-9-8-17-6-4-3-5-7-17)29-15-24-12-18-10-19(13-24)21(20(11-18)14-24)30-22(27)23(2,25)26;1-4-23-11(2)24-10-17-5-12-7-18(22,9-17)8-13(6-17)14(12)25-15(21)16(3,19)20;1-17(19,20)16(21)24-15-12-4-11-5-13(15)8-18(6-11,7-12)10-23-14-9-25-3-2-22-14;1-15(17,18)14(19)22-13-11-3-10-4-12(13)7-16(5-10,6-11)8-21-9-20-2;1-13(16,17)12(19)21-11-9-3-14(8-18)4-10(11)6-15(5-9,7-14)20-2/h16-23H,3-15H2,1-2H3;3-7,16-19,21H,8-15H2,1-2H3;16-21H,3-15H2,1-2H3;11-14,22H,4-10H2,1-3H3;11-15H,2-10H2,1H3;10-13H,3-9H2,1-2H3;9-11,18H,3-8H2,1-2H3
InChIKeyJGXFKCFOTFQTSS-UHFFFAOYSA-N
MW2695.25 g/mol
LogP28.06
Rot. Bonds49

About [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate

[5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate (PubChem CID 158913180) has the molecular formula C142H210F14O30S and a molecular weight of 2695.25 g/mol. Its IUPAC name is [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate
PubChem CID158913180
Molecular FormulaC142H210F14O30S
Molecular Weight2695.25 g/mol
Exact Mass2693.44
IUPAC Name[5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(COC1CSCCO1)(C3)C2.CC(OCC12CC3CC(CC(C3)C1)C2)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(OCCC1CCCCC1)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(OCCOc1ccccc1)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CCOC(C)OCC12CC3CC(O)(CC(C1)C3OC(=O)C(C)(F)F)C2.COC12CC3CC(CO)(CC(C1)C3OC(=O)C(C)(F)F)C2.COCOCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2
InChIInChI=1S/C27H40F2O4.C24H32F2O5.C24H38F2O4.C18H28F2O5.C18H26F2O4S.C16H24F2O4.C15H22F2O4/c1-16(31-14-26-8-17-3-18(9-26)5-19(4-17)10-26)32-15-27-11-20-6-21(12-27)23(22(7-20)13-27)33-24(30)25(2,28)29;1-16(28-8-9-29-20-6-4-3-5-7-20)30-15-24-12-17-10-18(13-24)21(19(11-17)14-24)31-22(27)23(2,25)26;1-16(28-9-8-17-6-4-3-5-7-17)29-15-24-12-18-10-19(13-24)21(20(11-18)14-24)30-22(27)23(2,25)26;1-4-23-11(2)24-10-17-5-12-7-18(22,9-17)8-13(6-17)14(12)25-15(21)16(3,19)20;1-17(19,20)16(21)24-15-12-4-11-5-13(15)8-18(6-11,7-12)10-23-14-9-25-3-2-22-14;1-15(17,18)14(19)22-13-11-3-10-4-12(13)7-16(5-10,6-11)8-21-9-20-2;1-13(16,17)12(19)21-11-9-3-14(8-18)4-10(11)6-15(5-9,7-14)20-2/h16-23H,3-15H2,1-2H3;3-7,16-19,21H,8-15H2,1-2H3;16-21H,3-15H2,1-2H3;11-14,22H,4-10H2,1-3H3;11-15H,2-10H2,1H3;10-13H,3-9H2,1-2H3;9-11,18H,3-8H2,1-2H3
InChIKeyJGXFKCFOTFQTSS-UHFFFAOYSA-N
XLogP28.06
TPSA353.78 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds49
Heavy Atoms187
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002695.25
LogP ≤ 528.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate (CID 158913180) is [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3CC1CC(COC1CSCCO1)(C3)C2.CC(OCC12CC3CC(CC(C3)C1)C2)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(OCCC1CCCCC1)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(OCCOc1ccccc1)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CCOC(C)OCC12CC3CC(O)(CC(C1)C3OC(=O)C(C)(F)F)C2.COC12CC3CC(CO)(CC(C1)C3OC(=O)C(C)(F)F)C2.COCOCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.
What is the InChIKey of [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate?
The InChIKey is JGXFKCFOTFQTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O4.C24H32F2O5.C24H38F2O4.C18H28F2O5.C18H26F2O4S.C16H24F2O4.C15H22F2O4/c1-16(31-14-26-8-17-3-18(9-26)5-19(4-17)10-26)32-15-27-11-20-6-21(12-27)23(22(7-20)13-27)33-24(30)25(2,28)29;1-16(28-8-9-29-20-6-4-3-5-7-20)30-15-24-12-17-10-18(13-24)21(19(11-17)14-24)31-22(27)23(2,25)26;1-16(28-9-8-17-6-4-3-5-7-17)29-15-24-12-18-10-19(13-24)21(20(11-18)14-24)30-22(27)23(2,25)26;1-4-23-11(2)24-10-17-5-12-7-18(22,9-17)8-13(6-17)14(12)25-15(21)16(3,19)20;1-17(19,20)16(21)24-15-12-4-11-5-13(15)8-18(6-11,7-12)10-23-14-9-25-3-2-22-14;1-15(17,18)14(19)22-13-11-3-10-4-12(13)7-16(5-10,6-11)8-21-9-20-2;1-13(16,17)12(19)21-11-9-3-14(8-18)4-10(11)6-15(5-9,7-14)20-2/h16-23H,3-15H2,1-2H3;3-7,16-19,21H,8-15H2,1-2H3;16-21H,3-15H2,1-2H3;11-14,22H,4-10H2,1-3H3;11-15H,2-10H2,1H3;10-13H,3-9H2,1-2H3;9-11,18H,3-8H2,1-2H3.
What are the key properties of [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate?
[5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate has a molecular weight of 2695.25 g/mol, XLogP of 28.06, 49 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(1-adamantylmethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-cyclohexylethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[5-(1-ethoxyethoxymethyl)-7-hydroxy-2-adamantyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-7-methoxy-2-adamantyl] 2,2-difluoropropanoate;[5-(methoxymethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 158913180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).