2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium

C61H77F2O8S+ — CID 157258048

IUPAC2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
SMILESC=C(C)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H36O5.C21H21S.C14H20F2O3/c1-14(2)24(27)31-23-20-8-17-9-21(23)12-26(10-17,11-20)25(28)30-13-29-22-18-4-15-3-16(6-18)7-19(22)5-15;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;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13/h15-23H,1,3-13H2,2H3;4-15H,1-3H3;9-10,18H,2-8H2,1H3/q;+1;
InChIKeyAXCVQWBVVPRFON-UHFFFAOYSA-N
MW1008.34 g/mol
LogP12.87
Rot. Bonds12

About 2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium

2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium (PubChem CID 157258048) has the molecular formula C61H77F2O8S+ and a molecular weight of 1008.34 g/mol. Its IUPAC name is 2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
PubChem CID157258048
Molecular FormulaC61H77F2O8S+
Molecular Weight1008.34 g/mol
Exact Mass1007.53
IUPAC Name2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
SMILESC=C(C)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H36O5.C21H21S.C14H20F2O3/c1-14(2)24(27)31-23-20-8-17-9-21(23)12-26(10-17,11-20)25(28)30-13-29-22-18-4-15-3-16(6-18)7-19(22)5-15;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;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13/h15-23H,1,3-13H2,2H3;4-15H,1-3H3;9-10,18H,2-8H2,1H3/q;+1;
InChIKeyAXCVQWBVVPRFON-UHFFFAOYSA-N
XLogP12.87
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.34
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157198823
CID 158119280
CID 158119280
1-adamantylmethyl 2,2-difluoropropanoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl) 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris(triphenylsulfanium);bis(tris(4-methylphenyl)sulfanium)
CID 159720488
1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate
CID 89211165
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 161317939
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate
CID 71233018
bis(2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;pentakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 159765954
3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;hexakis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
CID 165050830
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate
CID 69474536

Frequently Asked Questions

What is the IUPAC name of 2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium?
The IUPAC name of 2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium (CID 157258048) is 2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium.
What is the SMILES notation for 2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium?
The canonical SMILES for 2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium is C=C(C)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium?
The InChIKey is AXCVQWBVVPRFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5.C21H21S.C14H20F2O3/c1-14(2)24(27)31-23-20-8-17-9-21(23)12-26(10-17,11-20)25(28)30-13-29-22-18-4-15-3-16(6-18)7-19(22)5-15;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;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13/h15-23H,1,3-13H2,2H3;4-15H,1-3H3;9-10,18H,2-8H2,1H3/q;+1;.
What are the key properties of 2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium?
2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium has a molecular weight of 1008.34 g/mol, XLogP of 12.87, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 157258048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).