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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate

C63H75F4O10S+ — CID 159664924

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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate
SMILESCC(F)(F)C(F)(F)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C47H53O7S.C16H22F4O3/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;1-13(17,18)16(19,20)2-3-23-12(21)14-5-10-4-11(6-14)8-15(22,7-10)9-14/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3;10-11,22H,2-9H2,1H3/q+1;
InChIKeyMTGYOEWTHUJXOH-UHFFFAOYSA-N
MW1100.34 g/mol
LogP13.81
Rot. Bonds15

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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate

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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate (PubChem CID 159664924) has the molecular formula C63H75F4O10S+ and a molecular weight of 1100.34 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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate.

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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate
PubChem CID159664924
Molecular FormulaC63H75F4O10S+
Molecular Weight1100.34 g/mol
Exact Mass1099.50
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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate
SMILESCC(F)(F)C(F)(F)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C47H53O7S.C16H22F4O3/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;1-13(17,18)16(19,20)2-3-23-12(21)14-5-10-4-11(6-14)8-15(22,7-10)9-14/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3;10-11,22H,2-9H2,1H3/q+1;
InChIKeyMTGYOEWTHUJXOH-UHFFFAOYSA-N
XLogP13.81
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.34
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate?
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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate (CID 159664924) 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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate.
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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate?
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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate is CC(F)(F)C(F)(F)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is MTGYOEWTHUJXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53O7S.C16H22F4O3/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;1-13(17,18)16(19,20)2-3-23-12(21)14-5-10-4-11(6-14)8-15(22,7-10)9-14/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3;10-11,22H,2-9H2,1H3/q+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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate?
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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 1100.34 g/mol, XLogP of 13.81, 15 rotatable bonds, 1 hydrogen bond donors, and 10 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;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 159664924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).