2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate

C39H47F2O13S- — CID 169027002

IUPAC2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C1C2CC3CC1CC(C(=O)OCC1(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)COC4(OC1)C1CC5CC4CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C5)C1)(C3)C2
InChIInChI=1S/C39H48F2O13S/c40-39(41,55(47,48)49)33(46)54-37-9-22-5-27(14-37)38(28(6-22)15-37)52-18-34(19-53-38,16-50-31(44)35-7-20-1-23(10-35)29(42)24(2-20)11-35)17-51-32(45)36-8-21-3-25(12-36)30(43)26(4-21)13-36/h20-28H,1-19H2,(H,47,48,49)/p-1
InChIKeyHGBVSOMLQWYFOT-UHFFFAOYSA-M
MW793.85 g/mol
LogP3.85
Rot. Bonds9

About 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate

2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 169027002) has the molecular formula C39H47F2O13S- and a molecular weight of 793.85 g/mol. Its IUPAC name is 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate
PubChem CID169027002
Molecular FormulaC39H47F2O13S-
Molecular Weight793.85 g/mol
Exact Mass793.27
IUPAC Name2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C1C2CC3CC1CC(C(=O)OCC1(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)COC4(OC1)C1CC5CC4CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C5)C1)(C3)C2
InChIInChI=1S/C39H48F2O13S/c40-39(41,55(47,48)49)33(46)54-37-9-22-5-27(14-37)38(28(6-22)15-37)52-18-34(19-53-38,16-50-31(44)35-7-20-1-23(10-35)29(42)24(2-20)11-35)17-51-32(45)36-8-21-3-25(12-36)30(43)26(4-21)13-36/h20-28H,1-19H2,(H,47,48,49)/p-1
InChIKeyHGBVSOMLQWYFOT-UHFFFAOYSA-M
XLogP3.85
TPSA188.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.85
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate (CID 169027002) is 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate is O=C1C2CC3CC1CC(C(=O)OCC1(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)COC4(OC1)C1CC5CC4CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C5)C1)(C3)C2.
What is the InChIKey of 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is HGBVSOMLQWYFOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H48F2O13S/c40-39(41,55(47,48)49)33(46)54-37-9-22-5-27(14-37)38(28(6-22)15-37)52-18-34(19-53-38,16-50-31(44)35-7-20-1-23(10-35)29(42)24(2-20)11-35)17-51-32(45)36-8-21-3-25(12-36)30(43)26(4-21)13-36/h20-28H,1-19H2,(H,47,48,49)/p-1.
What are the key properties of 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate?
2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 793.85 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 169027002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).