2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C67H89F3O18S — CID 158661838

IUPAC2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CCCC1)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1)c1ccc(O)cc1)C(=O)OC1C2CC3C(=O)OC1C3O2)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2
InChIInChI=1S/C67H89F3O18S/c1-10-59(4,56(76)88-66-32-40-28-41(33-66)31-65(30-40,39-66)57(77)83-48(67(68,69)70)34-89(78,79)80)36-62(7,55(75)85-50-47-29-46-49(82-47)51(50)84-52(46)72)38-60(5,42-16-18-43(71)19-17-42)37-61(6,35-58(2,3)53(73)87-64(9)26-14-15-27-64)54(74)81-44-20-22-45(23-21-44)86-63(8)24-12-11-13-25-63/h16-23,40-41,46-51,71H,10-15,24-39H2,1-9H3,(H,78,79,80)
InChIKeyLHXDRHSJJLPLCD-UHFFFAOYSA-N
MW1271.49 g/mol
LogP12.12
Rot. Bonds24

About 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 158661838) has the molecular formula C67H89F3O18S and a molecular weight of 1271.49 g/mol. Its IUPAC name is 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID158661838
Molecular FormulaC67H89F3O18S
Molecular Weight1271.49 g/mol
Exact Mass1270.57
IUPAC Name2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CCCC1)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1)c1ccc(O)cc1)C(=O)OC1C2CC3C(=O)OC1C3O2)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2
InChIInChI=1S/C67H89F3O18S/c1-10-59(4,56(76)88-66-32-40-28-41(33-66)31-65(30-40,39-66)57(77)83-48(67(68,69)70)34-89(78,79)80)36-62(7,55(75)85-50-47-29-46-49(82-47)51(50)84-52(46)72)38-60(5,42-16-18-43(71)19-17-42)37-61(6,35-58(2,3)53(73)87-64(9)26-14-15-27-64)54(74)81-44-20-22-45(23-21-44)86-63(8)24-12-11-13-25-63/h16-23,40-41,46-51,71H,10-15,24-39H2,1-9H3,(H,78,79,80)
InChIKeyLHXDRHSJJLPLCD-UHFFFAOYSA-N
XLogP12.12
TPSA250.86 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.49
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 158661838) is 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CCCC1)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1)c1ccc(O)cc1)C(=O)OC1C2CC3C(=O)OC1C3O2)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.
What is the InChIKey of 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is LHXDRHSJJLPLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H89F3O18S/c1-10-59(4,56(76)88-66-32-40-28-41(33-66)31-65(30-40,39-66)57(77)83-48(67(68,69)70)34-89(78,79)80)36-62(7,55(75)85-50-47-29-46-49(82-47)51(50)84-52(46)72)38-60(5,42-16-18-43(71)19-17-42)37-61(6,35-58(2,3)53(73)87-64(9)26-14-15-27-64)54(74)81-44-20-22-45(23-21-44)86-63(8)24-12-11-13-25-63/h16-23,40-41,46-51,71H,10-15,24-39H2,1-9H3,(H,78,79,80).
What are the key properties of 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 1271.49 g/mol, XLogP of 12.12, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-ethyl-6-(4-hydroxyphenyl)-2,4,6,8,10,10-hexamethyl-8-[4-(1-methylcyclohexyl)oxyphenoxy]carbonyl-11-(1-methylcyclopentyl)oxy-11-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]undecanoyl]oxyadamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 158661838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).