(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate

C95H143F11O20 — CID 158626237

About (3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate

(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 158626237) has the molecular formula C95H143F11O20 and a molecular weight of 1814.15 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate
• PubChem CID: 158626237
• Molecular Formula: C95H143F11O20
• Molecular Weight: 1814.15 g/mol
• Exact Mass: 1813.00
• IUPAC Name: (3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate
• SMILES: CC(C)(C(=O)OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)F.CC(C)(C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)F.CC(C)(F)C(=O)OCC12CC3CC(CC(CO)(C3)C1)C2.CC(C)(F)C(=O)OCC12CC3CC(CC(CO)(C3)C1)C2.CC(C)(F)C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(CO)(C3)C1)C2
• InChI: InChI=1S/C17H25F3O3.C16H23F3O4.2C16H25FO3.C15H22F2O3.C15H23FO4/c1-14(2,17(18,19)20)13(22)23-10-16-6-11-3-12(7-16)5-15(4-11,8-16)9-21;1-12(2,16(17,18)19)11(20)23-9-13-3-10-4-14(21,6-13)8-15(22,5-10)7-13;2*1-14(2,17)13(19)20-10-16-6-11-3-12(7-16)5-15(4-11,8-16)9-18;1-13(16,17)12(19)20-9-15-5-10-2-11(6-15)4-14(3-10,7-15)8-18;1-12(2,16)11(17)20-9-13-3-10-4-14(18,6-13)8-15(19,5-10)7-13/h11-12,21H,3-10H2,1-2H3;10,21-22H,3-9H2,1-2H3;2*11-12,18H,3-10H2,1-2H3;10-11,18H,2-9H2,1H3;10,18-19H,3-9H2,1-2H3
• InChIKey: HYPVRHAAWLEANS-UHFFFAOYSA-N
• XLogP: 16.46
• TPSA: 319.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.15
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate (CID 158626237) is (3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate.

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

The canonical SMILES for (3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate is CC(C)(C(=O)OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)F.CC(C)(C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)F.CC(C)(F)C(=O)OCC12CC3CC(CC(CO)(C3)C1)C2.CC(C)(F)C(=O)OCC12CC3CC(CC(CO)(C3)C1)C2.CC(C)(F)C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(CO)(C3)C1)C2.

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

The InChIKey is HYPVRHAAWLEANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O3.C16H23F3O4.2C16H25FO3.C15H22F2O3.C15H23FO4/c1-14(2,17(18,19)20)13(22)23-10-16-6-11-3-12(7-16)5-15(4-11,8-16)9-21;1-12(2,16(17,18)19)11(20)23-9-13-3-10-4-14(21,6-13)8-15(22,5-10)7-13;2*1-14(2,17)13(19)20-10-16-6-11-3-12(7-16)5-15(4-11,8-16)9-18;1-13(16,17)12(19)20-9-15-5-10-2-11(6-15)4-14(3-10,7-15)8-18;1-12(2,16)11(17)20-9-13-3-10-4-14(18,6-13)8-15(19,5-10)7-13/h11-12,21H,3-10H2,1-2H3;10,21-22H,3-9H2,1-2H3;2*11-12,18H,3-10H2,1-2H3;10-11,18H,2-9H2,1H3;10,18-19H,3-9H2,1-2H3.

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

(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 1814.15 g/mol, XLogP of 16.46, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate is sourced from PubChem (CID 158626237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).