[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium)

C138H157F6O23S3+3 — CID 160921735

IUPAC[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(O)(CC(O)(C5)C1)C4)(C3)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H34F2O8.2C26H34F2O7.2C21H21S.C18H13OS/c1-22(27,28)20(30)35-19-16-2-14-3-17(19)9-23(4-14,8-16)21(31)34-10-18(29)36-26-7-15-5-24(32,12-26)11-25(33,6-15)13-26;1-22(27,28)20(30)35-25-8-15-2-16(9-25)5-23(4-15,13-25)21(31)33-12-19(29)34-26-10-17-3-18(11-26)7-24(32,6-17)14-26;1-23(27,28)21(30)34-20-17-3-14-4-18(20)11-24(5-14,10-17)22(31)33-12-19(29)35-26-8-15-2-16(9-26)7-25(32,6-15)13-26;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h14-17,19,32-33H,2-13H2,1H3;15-18,32H,2-14H2,1H3;14-18,20,32H,2-13H2,1H3;2*4-15H,1-3H3;1-13H/q;;;3*+1
InChIKeySSCVSLDGYTXUCK-UHFFFAOYSA-N
MW2393.94 g/mol
LogP26.21
Rot. Bonds25

About [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium)

[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium) (PubChem CID 160921735) has the molecular formula C138H157F6O23S3+3 and a molecular weight of 2393.94 g/mol. Its IUPAC name is [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium).

Molecular Properties

Compound Name[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium)
PubChem CID160921735
Molecular FormulaC138H157F6O23S3+3
Molecular Weight2393.94 g/mol
Exact Mass2392.02
IUPAC Name[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(O)(CC(O)(C5)C1)C4)(C3)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H34F2O8.2C26H34F2O7.2C21H21S.C18H13OS/c1-22(27,28)20(30)35-19-16-2-14-3-17(19)9-23(4-14,8-16)21(31)34-10-18(29)36-26-7-15-5-24(32,12-26)11-25(33,6-15)13-26;1-22(27,28)20(30)35-25-8-15-2-16(9-25)5-23(4-15,13-25)21(31)33-12-19(29)34-26-10-17-3-18(11-26)7-24(32,6-17)14-26;1-23(27,28)21(30)34-20-17-3-14-4-18(20)11-24(5-14,10-17)22(31)33-12-19(29)35-26-8-15-2-16(9-26)7-25(32,6-15)13-26;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h14-17,19,32-33H,2-13H2,1H3;15-18,32H,2-14H2,1H3;14-18,20,32H,2-13H2,1H3;2*4-15H,1-3H3;1-13H/q;;;3*+1
InChIKeySSCVSLDGYTXUCK-UHFFFAOYSA-N
XLogP26.21
TPSA326.85 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002393.94
LogP ≤ 526.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium) with MolForge

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Related Compounds

1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)
CID 157098669
1-Adamantylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;10-phenylphenoxathiin-10-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
CID 157214217
2,2-Difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157341224
[3-(2,2-Difluoropropanoyloxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropanoyloxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[2-hydroxy-3-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
CID 157916322
Bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
CID 157917100
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis([4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4-trimethylhexanoyl]oxyphenyl]-(4-methylphenyl)-phenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 158408313
2,2-Difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
CID 159195574
2-[4-Bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 159290411
2,2-Difluoropropyl 3-[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-[2-(2,2-difluoropropanoyloxy)acetyl]oxyadamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-[2-(2,2-difluoropropanoyloxy)acetyl]oxyadamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
CID 159327930
CID 159696588
CID 159696588
Bis(2,2-difluoropropyl adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 159702141
Bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium
CID 159755037

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium)?
The IUPAC name of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium) (CID 160921735) is [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium).
What is the SMILES notation for [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium)?
The canonical SMILES for [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium) is CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(O)(CC(O)(C5)C1)C4)(C3)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium)?
The InChIKey is SSCVSLDGYTXUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O8.2C26H34F2O7.2C21H21S.C18H13OS/c1-22(27,28)20(30)35-19-16-2-14-3-17(19)9-23(4-14,8-16)21(31)34-10-18(29)36-26-7-15-5-24(32,12-26)11-25(33,6-15)13-26;1-22(27,28)20(30)35-25-8-15-2-16(9-25)5-23(4-15,13-25)21(31)33-12-19(29)34-26-10-17-3-18(11-26)7-24(32,6-17)14-26;1-23(27,28)21(30)34-20-17-3-14-4-18(20)11-24(5-14,10-17)22(31)33-12-19(29)35-26-8-15-2-16(9-26)7-25(32,6-15)13-26;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h14-17,19,32-33H,2-13H2,1H3;15-18,32H,2-14H2,1H3;14-18,20,32H,2-13H2,1H3;2*4-15H,1-3H3;1-13H/q;;;3*+1.
What are the key properties of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium)?
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium) has a molecular weight of 2393.94 g/mol, XLogP of 26.21, 25 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;bis(tris(4-methylphenyl)sulfanium) is sourced from PubChem (CID 160921735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).