3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid

C113H156O34 — CID 159953447

About 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid

3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid (PubChem CID 159953447) has the molecular formula C113H156O34 and a molecular weight of 2058.46 g/mol. Its IUPAC name is 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid
• PubChem CID: 159953447
• Molecular Formula: C113H156O34
• Molecular Weight: 2058.46 g/mol
• Exact Mass: 2057.05
• IUPAC Name: 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid
• SMILES: O=C(O)C1CC2CC1CC21OC(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)C(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)O1.O=C(O)C1CC2CC1CC21OCC(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)CO1.O=C(O)C1CC2CC1CC21OCC(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)O1.O=C(O)C1CCC2(CC1)OCC(C(COC(=O)C13CC4CC(CC(O)(C4)C1)C3)OC(=O)C13CC4CC(CC(O)(C4)C1)C3)CO2
• InChI: InChI=1S/C34H46O10.C34H48O10.C23H32O7.C22H30O7/c35-27(36)24-4-23-3-22(24)13-34(23)43-25(14-41-28(37)30-5-18-1-19(6-30)10-32(39,9-18)16-30)26(44-34)15-42-29(38)31-7-20-2-21(8-31)12-33(40,11-20)17-31;35-27(36)24-1-3-34(4-2-24)42-15-25(16-43-34)26(44-29(38)31-9-22-6-23(10-31)14-33(40,13-22)19-31)17-41-28(37)30-7-20-5-21(8-30)12-32(39,11-20)18-30;24-19(25)18-3-17-2-16(18)8-23(17)29-10-15(11-30-23)9-28-20(26)21-4-13-1-14(5-21)7-22(27,6-13)12-21;23-18(24)17-3-15-2-14(17)8-22(15)28-10-16(29-22)9-27-19(25)20-4-12-1-13(5-20)7-21(26,6-12)11-20/h18-26,39-40H,1-17H2,(H,35,36);20-26,39-40H,1-19H2,(H,35,36);13-18,27H,1-12H2,(H,24,25);12-17,26H,1-11H2,(H,23,24)
• InChIKey: OCKIZZHSDDWROI-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 502.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.46
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid?

The IUPAC name of 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid (CID 159953447) is 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid.

What is the SMILES notation for 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid?

The canonical SMILES for 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid is O=C(O)C1CC2CC1CC21OC(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)C(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)O1.O=C(O)C1CC2CC1CC21OCC(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)CO1.O=C(O)C1CC2CC1CC21OCC(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)O1.O=C(O)C1CCC2(CC1)OCC(C(COC(=O)C13CC4CC(CC(O)(C4)C1)C3)OC(=O)C13CC4CC(CC(O)(C4)C1)C3)CO2.

What is the InChIKey of 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid?

The InChIKey is OCKIZZHSDDWROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O10.C34H48O10.C23H32O7.C22H30O7/c35-27(36)24-4-23-3-22(24)13-34(23)43-25(14-41-28(37)30-5-18-1-19(6-30)10-32(39,9-18)16-30)26(44-34)15-42-29(38)31-7-20-2-21(8-31)12-33(40,11-20)17-31;35-27(36)24-1-3-34(4-2-24)42-15-25(16-43-34)26(44-29(38)31-9-22-6-23(10-31)14-33(40,13-22)19-31)17-41-28(37)30-7-20-5-21(8-30)12-32(39,11-20)18-30;24-19(25)18-3-17-2-16(18)8-23(17)29-10-15(11-30-23)9-28-20(26)21-4-13-1-14(5-21)7-22(27,6-13)12-21;23-18(24)17-3-15-2-14(17)8-22(15)28-10-16(29-22)9-27-19(25)20-4-12-1-13(5-20)7-21(26,6-12)11-20/h18-26,39-40H,1-17H2,(H,35,36);20-26,39-40H,1-19H2,(H,35,36);13-18,27H,1-12H2,(H,24,25);12-17,26H,1-11H2,(H,23,24).

What are the key properties of 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid?

3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid has a molecular weight of 2058.46 g/mol, XLogP of 11.54, 22 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid is sourced from PubChem (CID 159953447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).