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

C62H72F4O13S2 — CID 140670151

About 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

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 (PubChem CID 140670151) 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-[2-methoxy-5-[5-[1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutyl]sulfonyloxydibenzothiophen-5-yl]phenyl]butanedioate.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140670151
• Molecular Formula: C62H72F4O13S2
• Molecular Weight: 1165.37 g/mol
• Exact Mass: 1164.44
• IUPAC Name: 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
• SMILES: COc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)C34CC5CC(CC(O)(C5)C3)C4)c3ccccc3-c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C62H72F4O13S2/c1-57(41-19-35-16-36(21-41)22-42(57)20-35)77-53(67)28-49(55(69)76-33-54(68)78-58(2)43-23-37-17-38(25-43)26-44(58)24-37)48-27-45(12-13-50(48)74-3)80(51-10-6-4-8-46(51)47-9-5-7-11-52(47)80)79-81(72,73)62(65,66)61(63,64)14-15-75-56(70)59-29-39-18-40(30-59)32-60(71,31-39)34-59/h4-13,27,35-44,49,71H,14-26,28-34H2,1-3H3
• InChIKey: LUYWPJKDGLDOLL-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.37
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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-[2-methoxy-5-[5-[1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutyl]sulfonyloxydibenzothiophen-5-yl]phenyl]butanedioate?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)C34CC5CC(CC(O)(C5)C3)C4)c3ccccc3-c3ccccc32)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-[2-methoxy-5-[5-[1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutyl]sulfonyloxydibenzothiophen-5-yl]phenyl]butanedioate?

The InChIKey is LUYWPJKDGLDOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72F4O13S2/c1-57(41-19-35-16-36(21-41)22-42(57)20-35)77-53(67)28-49(55(69)76-33-54(68)78-58(2)43-23-37-17-38(25-43)26-44(58)24-37)48-27-45(12-13-50(48)74-3)80(51-10-6-4-8-46(51)47-9-5-7-11-52(47)80)79-81(72,73)62(65,66)61(63,64)14-15-75-56(70)59-29-39-18-40(30-59)32-60(71,31-39)34-59/h4-13,27,35-44,49,71H,14-26,28-34H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 1165.37 g/mol, XLogP of 12.24, 18 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-[2-methoxy-5-[5-[1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutyl]sulfonyloxydibenzothiophen-5-yl]phenyl]butanedioate is sourced from PubChem (CID 140670151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).