(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide)

C95H137F11O45S7 — CID 160901512

IUPAC(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide)
SMILESCC(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2.O=C(OCC12CC3CC(C1)C(O)C(C3)C2)C(F)F.O=C(OCC12CC3CC(CC(C3)C1O)C2)C(F)F.O=C(OCC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)F.O=C(OCCOC12CC3CC(CC(O)(C3)C1)C2)C(F)F.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C14H20F2O4.C14H21FO4.2C14H21FO3.C13H18F2O4.2C13H18F2O3.7O3S/c15-11(16)12(17)19-1-2-20-14-6-9-3-10(7-14)5-13(18,4-9)8-14;1-9(15)11(16)19-8-12-2-10-3-13(17,5-12)7-14(18,4-10)6-12;2*1-9(15)12(16)18-8-13-3-10-2-11(4-13)6-14(17,5-10)7-13;14-9(15)10(16)19-7-11-1-8-2-12(17,4-11)6-13(18,3-8)5-11;14-11(15)12(17)18-6-13-4-7-1-8(5-13)3-9(2-7)10(13)16;14-11(15)12(17)18-6-13-3-7-1-8(4-13)10(16)9(2-7)5-13;7*1-4(2)3/h9-11,18H,1-8H2;9-10,17-18H,2-8H2,1H3;2*9-11,17H,2-8H2,1H3;8-9,17-18H,1-7H2;2*7-11,16H,1-6H2;;;;;;;
InChIKeySPOJFAGHDVZFKB-UHFFFAOYSA-N
MW2432.54 g/mol
LogP5.84
Rot. Bonds23

About (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide)

(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide) (PubChem CID 160901512) has the molecular formula C95H137F11O45S7 and a molecular weight of 2432.54 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide).

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide)
PubChem CID160901512
Molecular FormulaC95H137F11O45S7
Molecular Weight2432.54 g/mol
Exact Mass2430.63
IUPAC Name(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide)
SMILESCC(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2.O=C(OCC12CC3CC(C1)C(O)C(C3)C2)C(F)F.O=C(OCC12CC3CC(CC(C3)C1O)C2)C(F)F.O=C(OCC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)F.O=C(OCCOC12CC3CC(CC(O)(C3)C1)C2)C(F)F.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C14H20F2O4.C14H21FO4.2C14H21FO3.C13H18F2O4.2C13H18F2O3.7O3S/c15-11(16)12(17)19-1-2-20-14-6-9-3-10(7-14)5-13(18,4-9)8-14;1-9(15)11(16)19-8-12-2-10-3-13(17,5-12)7-14(18,4-10)6-12;2*1-9(15)12(16)18-8-13-3-10-2-11(4-13)6-14(17,5-10)7-13;14-9(15)10(16)19-7-11-1-8-2-12(17,4-11)6-13(18,3-8)5-11;14-11(15)12(17)18-6-13-4-7-1-8(5-13)3-9(2-7)10(13)16;14-11(15)12(17)18-6-13-3-7-1-8(4-13)10(16)9(2-7)5-13;7*1-4(2)3/h9-11,18H,1-8H2;9-10,17-18H,2-8H2,1H3;2*9-11,17H,2-8H2,1H3;8-9,17-18H,1-7H2;2*7-11,16H,1-6H2;;;;;;;
InChIKeySPOJFAGHDVZFKB-UHFFFAOYSA-N
XLogP5.84
TPSA733.87 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds23
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002432.54
LogP ≤ 55.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide) with MolForge

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

Launch Full Analysis

Related Compounds

(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
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate
CID 58225798
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
CID 59602419
[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 58225849
[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;3-[[2-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxyethoxy]methyl]adamantan-1-ol;5-[[2-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxyethoxy]methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate;3-(1,1-difluoro-2,2-dimethylpropoxy)propyl 3-hydroxyadamantane-1-carboxylate;3-(1,1-difluoro-2,2-dimethylpropoxy)propyl 4-hydroxyadamantane-1-carboxylate
CID 158073219
3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate
CID 160909596
[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide)
CID 159211246
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
CID 167141191
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate
CID 91565761

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide)?
The IUPAC name of (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide) (CID 160901512) is (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide).
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide)?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide) is CC(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)C(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2.O=C(OCC12CC3CC(C1)C(O)C(C3)C2)C(F)F.O=C(OCC12CC3CC(CC(C3)C1O)C2)C(F)F.O=C(OCC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)F.O=C(OCCOC12CC3CC(CC(O)(C3)C1)C2)C(F)F.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide)?
The InChIKey is SPOJFAGHDVZFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O4.C14H21FO4.2C14H21FO3.C13H18F2O4.2C13H18F2O3.7O3S/c15-11(16)12(17)19-1-2-20-14-6-9-3-10(7-14)5-13(18,4-9)8-14;1-9(15)11(16)19-8-12-2-10-3-13(17,5-12)7-14(18,4-10)6-12;2*1-9(15)12(16)18-8-13-3-10-2-11(4-13)6-14(17,5-10)7-13;14-9(15)10(16)19-7-11-1-8-2-12(17,4-11)6-13(18,3-8)5-11;14-11(15)12(17)18-6-13-4-7-1-8(5-13)3-9(2-7)10(13)16;14-11(15)12(17)18-6-13-3-7-1-8(4-13)10(16)9(2-7)5-13;7*1-4(2)3/h9-11,18H,1-8H2;9-10,17-18H,2-8H2,1H3;2*9-11,17H,2-8H2,1H3;8-9,17-18H,1-7H2;2*7-11,16H,1-6H2;;;;;;;.
What are the key properties of (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide)?
(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide) has a molecular weight of 2432.54 g/mol, XLogP of 5.84, 23 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide) is sourced from PubChem (CID 160901512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).