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

C53H60F2O12S2 — CID 140670150

IUPAC4-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
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2ccc(OC)c(C(CC(=O)OC3(C)C4CC5CC(C4)CC3C5)C(=O)OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C53H60F2O12S2/c1-30(2)49(58)64-29-53(54,55)69(60,61)67-68(45-12-8-6-10-40(45)41-11-7-9-13-46(41)68)39-14-15-44(62-5)42(26-39)43(27-47(56)65-51(3)35-18-31-16-32(20-35)21-36(51)19-31)50(59)63-28-48(57)66-52(4)37-22-33-17-34(24-37)25-38(52)23-33/h6-15,26,31-38,43H,1,16-25,27-29H2,2-5H3
InChIKeyZALLICQUKOODAF-UHFFFAOYSA-N
MW991.18 g/mol
LogP10.46
Rot. Bonds16

About 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

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 (PubChem CID 140670150) has the molecular formula C53H60F2O12S2 and a molecular weight of 991.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID140670150
Molecular FormulaC53H60F2O12S2
Molecular Weight991.18 g/mol
Exact Mass990.35
IUPAC Name4-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
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2ccc(OC)c(C(CC(=O)OC3(C)C4CC5CC(C4)CC3C5)C(=O)OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C53H60F2O12S2/c1-30(2)49(58)64-29-53(54,55)69(60,61)67-68(45-12-8-6-10-40(45)41-11-7-9-13-46(41)68)39-14-15-44(62-5)42(26-39)43(27-47(56)65-51(3)35-18-31-16-32(20-35)21-36(51)19-31)50(59)63-28-48(57)66-52(4)37-22-33-17-34(24-37)25-38(52)23-33/h6-15,26,31-38,43H,1,16-25,27-29H2,2-5H3
InChIKeyZALLICQUKOODAF-UHFFFAOYSA-N
XLogP10.46
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.18
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712468
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-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712476
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
[2-[5-[3,5-Dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
CID 140636015
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate
CID 140636024
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

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-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-2-methoxyphenyl]butanedioate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2ccc(OC)c(C(CC(=O)OC3(C)C4CC5CC(C4)CC3C5)C(=O)OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is ZALLICQUKOODAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60F2O12S2/c1-30(2)49(58)64-29-53(54,55)69(60,61)67-68(45-12-8-6-10-40(45)41-11-7-9-13-46(41)68)39-14-15-44(62-5)42(26-39)43(27-47(56)65-51(3)35-18-31-16-32(20-35)21-36(51)19-31)50(59)63-28-48(57)66-52(4)37-22-33-17-34(24-37)25-38(52)23-33/h6-15,26,31-38,43H,1,16-25,27-29H2,2-5H3.
What are the key properties of 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?
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 has a molecular weight of 991.18 g/mol, XLogP of 10.46, 16 rotatable bonds, 0 hydrogen bond donors, and 12 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-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-2-methoxyphenyl]butanedioate is sourced from PubChem (CID 140670150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).