2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C40H54F2O13S — CID 118910564

About 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 118910564) has the molecular formula C40H54F2O13S and a molecular weight of 812.92 g/mol. Its IUPAC name is 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 118910564
• Molecular Formula: C40H54F2O13S
• Molecular Weight: 812.92 g/mol
• Exact Mass: 812.33
• IUPAC Name: 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2
• InChI: InChI=1S/C40H54F2O13S/c41-39(42,56(48,49)50)22-53-30(43)34-5-23-3-28(14-34)40(29(4-23)15-34)54-20-33(21-55-40,18-51-31(44)35-6-24-1-25(7-35)11-37(46,10-24)16-35)19-52-32(45)36-8-26-2-27(9-36)13-38(47,12-26)17-36/h23-29,46-47H,1-22H2,(H,48,49,50)
• InChIKey: GTDKQOGUTKRROM-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.92
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 118910564) is 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2.

What is the InChIKey of 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is GTDKQOGUTKRROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F2O13S/c41-39(42,56(48,49)50)22-53-30(43)34-5-23-3-28(14-34)40(29(4-23)15-34)54-20-33(21-55-40,18-51-31(44)35-6-24-1-25(7-35)11-37(46,10-24)16-35)19-52-32(45)36-8-26-2-27(9-36)13-38(47,12-26)17-36/h23-29,46-47H,1-22H2,(H,48,49,50).

What are the key properties of 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 812.92 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 118910564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).