[4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium

C74H97O14S+ — CID 89014912

IUPAC[4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium
SMILESCC1C2CC(C(O)CC(=O)OC(C)(C)C)C(C2)C1CC(CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1CCOC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C74H97O14S/c1-44-49-32-58(59(33-49)60(75)35-62(76)86-68(2,3)4)57(44)34-50(63(77)87-72(9)51-28-45-26-46(30-51)31-52(72)29-45)40-70(7,66(80)85-61-24-25-83-64(61)78)42-71(8,67(81)88-74-38-47-27-48(39-74)37-73(82,36-47)43-74)41-69(5,6)65(79)84-53-20-22-56(23-21-53)89(54-16-12-10-13-17-54)55-18-14-11-15-19-55/h10-23,44-52,57-61,75,82H,24-43H2,1-9H3/q+1
InChIKeyUQRLYFZMRZBPTJ-UHFFFAOYSA-N
MW1242.64 g/mol
LogP13.15
Rot. Bonds22

About [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium

[4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium (PubChem CID 89014912) has the molecular formula C74H97O14S+ and a molecular weight of 1242.64 g/mol. Its IUPAC name is [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium
PubChem CID89014912
Molecular FormulaC74H97O14S+
Molecular Weight1242.64 g/mol
Exact Mass1241.66
IUPAC Name[4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium
SMILESCC1C2CC(C(O)CC(=O)OC(C)(C)C)C(C2)C1CC(CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1CCOC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C74H97O14S/c1-44-49-32-58(59(33-49)60(75)35-62(76)86-68(2,3)4)57(44)34-50(63(77)87-72(9)51-28-45-26-46(30-51)31-52(72)29-45)40-70(7,66(80)85-61-24-25-83-64(61)78)42-71(8,67(81)88-74-38-47-27-48(39-74)37-73(82,36-47)43-74)41-69(5,6)65(79)84-53-20-22-56(23-21-53)89(54-16-12-10-13-17-54)55-18-14-11-15-19-55/h10-23,44-52,57-61,75,82H,24-43H2,1-9H3/q+1
InChIKeyUQRLYFZMRZBPTJ-UHFFFAOYSA-N
XLogP13.15
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.64
LogP ≤ 513.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium with MolForge

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Related Compounds

1,1-difluoro-2-[6-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2-dimethyl-7-[(2-methyl-2-adamantyl)oxy]-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonylheptanoyl]oxyethanesulfonic acid;triphenylsulfanium
CID 159081654
[4-[4-[(5-hydroxy-2-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-10-(2-methyl-2-adamantyl)-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonyldecanoyl]oxyphenyl]-diphenylsulfanium
CID 59360515
[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 2,2-dimethylpropanoate;1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 5-O-(2-methyl-2-adamantyl) 3-O-(2-oxooxolan-3-yl) 6-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 5-O-(3-methyloxolan-3-yl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethyl-6-(3-methyl-2-bicyclo[2.2.1]heptanyl)hexane-1,3,5-tricarboxylate;1-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 3-O-(2-oxooxolan-3-yl) 7-O-(2-propan-2-yl-2-adamantyl) 1,1,3,5,7-pentamethyl-8-(3-methyl-2-bicyclo[2.2.1]heptanyl)octane-1,3,5,7-tetracarboxylate
CID 158413126
1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59197519
3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate
CID 59414741
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 165010277
(2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate
CID 58611602
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 91298843
4-butan-2-ylphenol;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 162183353
1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate
CID 90273532
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 158326491
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-methylbutan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159237618

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium (CID 89014912) is [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium is CC1C2CC(C(O)CC(=O)OC(C)(C)C)C(C2)C1CC(CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1CCOC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium?
The InChIKey is UQRLYFZMRZBPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H97O14S/c1-44-49-32-58(59(33-49)60(75)35-62(76)86-68(2,3)4)57(44)34-50(63(77)87-72(9)51-28-45-26-46(30-51)31-52(72)29-45)40-70(7,66(80)85-61-24-25-83-64(61)78)42-71(8,67(81)88-74-38-47-27-48(39-74)37-73(82,36-47)43-74)41-69(5,6)65(79)84-53-20-22-56(23-21-53)89(54-16-12-10-13-17-54)55-18-14-11-15-19-55/h10-23,44-52,57-61,75,82H,24-43H2,1-9H3/q+1.
What are the key properties of [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium?
[4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium has a molecular weight of 1242.64 g/mol, XLogP of 13.15, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-8-[[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 89014912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).