[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

C68H87O10S+ — CID 59360515

IUPAC[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
SMILESCC1C2CCC(C2)C1CC(CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)OC1C2CC3CC1CC(O)(C3)C2)C(=O)OC1CCOC1=O)C(=O)CC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C68H87O10S/c1-41-45-17-18-46(32-45)56(41)33-47(57(69)38-67(6)50-28-42-25-43(30-50)31-51(67)29-42)35-65(4,62(72)77-58-23-24-75-60(58)70)40-66(5,63(73)78-59-48-26-44-27-49(59)37-68(74,34-44)36-48)39-64(2,3)61(71)76-52-19-21-55(22-20-52)79(53-13-9-7-10-14-53)54-15-11-8-12-16-54/h7-16,19-22,41-51,56,58-59,74H,17-18,23-40H2,1-6H3/q+1
InChIKeyGJUXFTORIWKHSI-UHFFFAOYSA-N
MW1096.50 g/mol
LogP13.35
Rot. Bonds20

About [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

[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 (PubChem CID 59360515) has the molecular formula C68H87O10S+ and a molecular weight of 1096.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59360515
Molecular FormulaC68H87O10S+
Molecular Weight1096.50 g/mol
Exact Mass1095.60
IUPAC Name[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
SMILESCC1C2CCC(C2)C1CC(CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)OC1C2CC3CC1CC(O)(C3)C2)C(=O)OC1CCOC1=O)C(=O)CC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C68H87O10S/c1-41-45-17-18-46(32-45)56(41)33-47(57(69)38-67(6)50-28-42-25-43(30-50)31-51(67)29-42)35-65(4,62(72)77-58-23-24-75-60(58)70)40-66(5,63(73)78-59-48-26-44-27-49(59)37-68(74,34-44)36-48)39-64(2,3)61(71)76-52-19-21-55(22-20-52)79(53-13-9-7-10-14-53)54-15-11-8-12-16-54/h7-16,19-22,41-51,56,58-59,74H,17-18,23-40H2,1-6H3/q+1
InChIKeyGJUXFTORIWKHSI-UHFFFAOYSA-N
XLogP13.35
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.50
LogP ≤ 513.35
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1C2CCC(C2)C1CC(CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)OC1C2CC3CC1CC(O)(C3)C2)C(=O)OC1CCOC1=O)C(=O)CC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [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?
The InChIKey is GJUXFTORIWKHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H87O10S/c1-41-45-17-18-46(32-45)56(41)33-47(57(69)38-67(6)50-28-42-25-43(30-50)31-51(67)29-42)35-65(4,62(72)77-58-23-24-75-60(58)70)40-66(5,63(73)78-59-48-26-44-27-49(59)37-68(74,34-44)36-48)39-64(2,3)61(71)76-52-19-21-55(22-20-52)79(53-13-9-7-10-14-53)54-15-11-8-12-16-54/h7-16,19-22,41-51,56,58-59,74H,17-18,23-40H2,1-6H3/q+1.
What are the key properties of [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?
[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 has a molecular weight of 1096.50 g/mol, XLogP of 13.35, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59360515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).