(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate

C103H151F13O25 — CID 157188471

About (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate

(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate (PubChem CID 157188471) has the molecular formula C103H151F13O25 and a molecular weight of 2036.29 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
• PubChem CID: 157188471
• Molecular Formula: C103H151F13O25
• Molecular Weight: 2036.29 g/mol
• Exact Mass: 2035.03
• IUPAC Name: (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
• SMILES: CC(C)(C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)F.CC(C)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(C)(F)C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1O)C2.CC(F)(F)C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C16H23F3O4.C15H22F2O4.C15H23FO4.C15H23FO3.C14H20F2O4.2C14H20F2O3/c1-12(2,16(17,18)19)11(20)23-9-13-3-10-4-14(21,6-13)8-15(22,5-10)7-13;1-13(16,17)12(18)20-2-3-21-15-7-10-4-11(8-15)6-14(19,5-10)9-15;1-12(2,16)11(17)20-9-13-3-10-4-14(18,6-13)8-15(19,5-10)7-13;1-13(2,16)12(17)19-9-14-4-10-3-11(5-14)7-15(18,6-10)8-14;1-11(15,16)10(17)20-8-12-2-9-3-13(18,5-12)7-14(19,4-9)6-12;1-13(15,16)12(18)19-7-14-5-8-2-9(6-14)4-10(3-8)11(14)17;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14/h10,21-22H,3-9H2,1-2H3;10-11,19H,2-9H2,1H3;10,18-19H,3-9H2,1-2H3;10-11,18H,3-9H2,1-2H3;9,18-19H,2-8H2,1H3;2*8-11,17H,2-7H2,1H3
• InChIKey: APKIRXVDLPKSMM-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 395.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2036.29
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate?

The IUPAC name of (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate (CID 157188471) is (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate.

What is the SMILES notation for (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate?

The canonical SMILES for (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate is CC(C)(C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)F.CC(C)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(C)(F)C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1O)C2.CC(F)(F)C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate?

The InChIKey is APKIRXVDLPKSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O4.C15H22F2O4.C15H23FO4.C15H23FO3.C14H20F2O4.2C14H20F2O3/c1-12(2,16(17,18)19)11(20)23-9-13-3-10-4-14(21,6-13)8-15(22,5-10)7-13;1-13(16,17)12(18)20-2-3-21-15-7-10-4-11(8-15)6-14(19,5-10)9-15;1-12(2,16)11(17)20-9-13-3-10-4-14(18,6-13)8-15(19,5-10)7-13;1-13(2,16)12(17)19-9-14-4-10-3-11(5-14)7-15(18,6-10)8-14;1-11(15,16)10(17)20-8-12-2-9-3-13(18,5-12)7-14(19,4-9)6-12;1-13(15,16)12(18)19-7-14-5-8-2-9(6-14)4-10(3-8)11(14)17;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14/h10,21-22H,3-9H2,1-2H3;10-11,19H,2-9H2,1H3;10,18-19H,3-9H2,1-2H3;10-11,18H,3-9H2,1-2H3;9,18-19H,2-8H2,1H3;2*8-11,17H,2-7H2,1H3.

What are the key properties of (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate?

(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate has a molecular weight of 2036.29 g/mol, XLogP of 15.56, 23 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate is sourced from PubChem (CID 157188471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).