[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C82H113F7O19S2 — CID 158219177

IUPAC[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC12CC3CC(C(C)(C)O)(C1)CC(C(C)(C)O)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1COC(=O)C1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H38O4.C20H30F2O7S.C18H13S.C12H17F5O4.C10H16O4/c1-8-17(2,3)16(23)26-22-11-15-9-20(13-22,18(4,5)24)12-21(10-15,14-22)19(6,7)25;1-5-17(3,4)15(23)29-19-9-13-6-14(10-19)8-18(7-13,11-19)16(24)28-12(2)20(21,22)30(25,26)27;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-8(2,3)7(18)21-9(4)6-20-11(19,10(9,13)14)12(15,16)17;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h15,24-25H,8-14H2,1-7H3;12-14H,5-11H2,1-4H3,(H,25,26,27);1-13H;19H,5-6H2,1-4H3;7H,4-6H2,1-3H3/q;;+1;;/p-1
InChIKeyGDAMDUMOKZOEDN-UHFFFAOYSA-M
MW1599.91 g/mol
LogP17.24
Rot. Bonds19

About [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 158219177) has the molecular formula C82H113F7O19S2 and a molecular weight of 1599.91 g/mol. Its IUPAC name is [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID158219177
Molecular FormulaC82H113F7O19S2
Molecular Weight1599.91 g/mol
Exact Mass1598.72
IUPAC Name[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC12CC3CC(C(C)(C)O)(C1)CC(C(C)(C)O)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1COC(=O)C1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H38O4.C20H30F2O7S.C18H13S.C12H17F5O4.C10H16O4/c1-8-17(2,3)16(23)26-22-11-15-9-20(13-22,18(4,5)24)12-21(10-15,14-22)19(6,7)25;1-5-17(3,4)15(23)29-19-9-13-6-14(10-19)8-18(7-13,11-19)16(24)28-12(2)20(21,22)30(25,26)27;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-8(2,3)7(18)21-9(4)6-20-11(19,10(9,13)14)12(15,16)17;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h15,24-25H,8-14H2,1-7H3;12-14H,5-11H2,1-4H3,(H,25,26,27);1-13H;19H,5-6H2,1-4H3;7H,4-6H2,1-3H3/q;;+1;;/p-1
InChIKeyGDAMDUMOKZOEDN-UHFFFAOYSA-M
XLogP17.24
TPSA284.92 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.91
LogP ≤ 517.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158219177) is [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC12CC3CC(C(C)(C)O)(C1)CC(C(C)(C)O)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1COC(=O)C1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is GDAMDUMOKZOEDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H38O4.C20H30F2O7S.C18H13S.C12H17F5O4.C10H16O4/c1-8-17(2,3)16(23)26-22-11-15-9-20(13-22,18(4,5)24)12-21(10-15,14-22)19(6,7)25;1-5-17(3,4)15(23)29-19-9-13-6-14(10-19)8-18(7-13,11-19)16(24)28-12(2)20(21,22)30(25,26)27;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-8(2,3)7(18)21-9(4)6-20-11(19,10(9,13)14)12(15,16)17;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h15,24-25H,8-14H2,1-7H3;12-14H,5-11H2,1-4H3,(H,25,26,27);1-13H;19H,5-6H2,1-4H3;7H,4-6H2,1-3H3/q;;+1;;/p-1.
What are the key properties of [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1599.91 g/mol, XLogP of 17.24, 19 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158219177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).