6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C47H72O11 — CID 18718377

IUPAC6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC1C(=O)OC(=O)C1CCC1C(CCC2C(CCCC3C(CC)C4CC(C(O)CC(=O)OC(C)(C)C)C3C4)C3CC(C(=O)OCOC)C2C3)C2CC(C(=O)O)C1C2
InChIInChI=1S/C47H72O11/c1-7-27-24-16-35(38(19-24)41(48)22-42(49)58-47(3,4)5)31(27)11-9-10-29-26-18-37(40(21-26)44(52)56-23-55-6)32(29)13-12-30-25-17-36(39(20-25)43(50)51)33(30)14-15-34-28(8-2)45(53)57-46(34)54/h24-41,48H,7-23H2,1-6H3,(H,50,51)
InChIKeyVORMUQCGPSRJPS-UHFFFAOYSA-N
MW813.08 g/mol
LogP7.84
Rot. Bonds19

About 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18718377) has the molecular formula C47H72O11 and a molecular weight of 813.08 g/mol. Its IUPAC name is 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18718377
Molecular FormulaC47H72O11
Molecular Weight813.08 g/mol
Exact Mass812.51
IUPAC Name6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC1C(=O)OC(=O)C1CCC1C(CCC2C(CCCC3C(CC)C4CC(C(O)CC(=O)OC(C)(C)C)C3C4)C3CC(C(=O)OCOC)C2C3)C2CC(C(=O)O)C1C2
InChIInChI=1S/C47H72O11/c1-7-27-24-16-35(38(19-24)41(48)22-42(49)58-47(3,4)5)31(27)11-9-10-29-26-18-37(40(21-26)44(52)56-23-55-6)32(29)13-12-30-25-17-36(39(20-25)43(50)51)33(30)14-15-34-28(8-2)45(53)57-46(34)54/h24-41,48H,7-23H2,1-6H3,(H,50,51)
InChIKeyVORMUQCGPSRJPS-UHFFFAOYSA-N
XLogP7.84
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.08
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18718377) is 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCC1C(=O)OC(=O)C1CCC1C(CCC2C(CCCC3C(CC)C4CC(C(O)CC(=O)OC(C)(C)C)C3C4)C3CC(C(=O)OCOC)C2C3)C2CC(C(=O)O)C1C2.
What is the InChIKey of 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VORMUQCGPSRJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72O11/c1-7-27-24-16-35(38(19-24)41(48)22-42(49)58-47(3,4)5)31(27)11-9-10-29-26-18-37(40(21-26)44(52)56-23-55-6)32(29)13-12-30-25-17-36(39(20-25)43(50)51)33(30)14-15-34-28(8-2)45(53)57-46(34)54/h24-41,48H,7-23H2,1-6H3,(H,50,51).
What are the key properties of 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 813.08 g/mol, XLogP of 7.84, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-5-[2-[3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-6-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18718377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).