4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate

C62H72F4O13S2 — CID 159098586

IUPAC4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
SMILESCOc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C47H53O7S.C15H20F4O6S/c1-46(31-16-27-14-28(18-31)19-32(46)17-27)53-43(48)25-39(45(50)52-26-44(49)54-47(2)33-20-29-15-30(22-33)23-34(47)21-29)38-24-35(12-13-40(38)51-3)55-41-10-6-4-8-36(41)37-9-5-7-11-42(37)55;16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3;9-10,21H,1-8H2,(H,22,23,24)/q+1;/p-1
InChIKeyKCZGBXGWNXPBRO-UHFFFAOYSA-M
MW1165.37 g/mol
LogP12.30
Rot. Bonds16

About 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate

4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate (PubChem CID 159098586) has the molecular formula C62H72F4O13S2 and a molecular weight of 1165.37 g/mol. Its IUPAC name is 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
PubChem CID159098586
Molecular FormulaC62H72F4O13S2
Molecular Weight1165.37 g/mol
Exact Mass1164.44
IUPAC Name4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
SMILESCOc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C47H53O7S.C15H20F4O6S/c1-46(31-16-27-14-28(18-31)19-32(46)17-27)53-43(48)25-39(45(50)52-26-44(49)54-47(2)33-20-29-15-30(22-33)23-34(47)21-29)38-24-35(12-13-40(38)51-3)55-41-10-6-4-8-36(41)37-9-5-7-11-42(37)55;16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3;9-10,21H,1-8H2,(H,22,23,24)/q+1;/p-1
InChIKeyKCZGBXGWNXPBRO-UHFFFAOYSA-M
XLogP12.30
TPSA191.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.37
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712460
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712474
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712479
4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
CID 117974337
5-(4-Methoxy-3-(4-((2-methyladamantan-2-yl)oxy)-1-(2-((2-methyladamantan-2-yl)oxy)-2-oxoethoxy)-1,4-dioxobutan-2-yl)phenyl)-dibenzothiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 131747242
5-(4-Methoxy-3-(2-(2-((2-methyladamantan-2-yl)oxy)-2-oxoethoxy)-2-oxoethyl)phenyl)-dibenzothiophenium 1,1,2,2-tetrafluoro-4-((3-hydroxyadamantane-1-carbonyl)oxy)butane-1-sulfonate
CID 131748187
4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[5-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-2-methoxyphenyl]butanedioate
CID 140670150
4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-methoxy-5-[5-[1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutyl]sulfonyloxydibenzothiophen-5-yl]phenyl]butanedioate
CID 140670151
4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[5-[5-[4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxydibenzothiophen-5-yl]-2-methoxyphenyl]butanedioate
CID 140670174
[3,3,4,4-Tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate
CID 140723041
4-[6-[5-[3,5-Dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 147209999
1,1-Difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid
CID 147782493

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The IUPAC name of 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate (CID 159098586) is 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate.
What is the SMILES notation for 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The canonical SMILES for 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate is COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The InChIKey is KCZGBXGWNXPBRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H53O7S.C15H20F4O6S/c1-46(31-16-27-14-28(18-31)19-32(46)17-27)53-43(48)25-39(45(50)52-26-44(49)54-47(2)33-20-29-15-30(22-33)23-34(47)21-29)38-24-35(12-13-40(38)51-3)55-41-10-6-4-8-36(41)37-9-5-7-11-42(37)55;16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3;9-10,21H,1-8H2,(H,22,23,24)/q+1;/p-1.
What are the key properties of 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate has a molecular weight of 1165.37 g/mol, XLogP of 12.30, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 159098586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).