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

C58H90O12 — CID 18718371

IUPAC5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)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(CC(=O)OC(C)(C)C)OC(=O)C4CCCCC4)C2C3)C2CC(C(=O)O)C1C2
InChIInChI=1S/C58H90O12/c1-9-35-32-23-43(46(26-32)49(59)29-51(60)69-57(3,4)5)39(35)18-14-17-37-33-24-44(47(27-33)50(30-52(61)70-58(6,7)8)67-54(64)31-15-12-11-13-16-31)40(37)20-19-38-34-25-45(48(28-34)53(62)63)41(38)21-22-42-36(10-2)55(65)68-56(42)66/h31-50,59H,9-30H2,1-8H3,(H,62,63)
InChIKeyUSJXGBUWKDEKQG-UHFFFAOYSA-N
MW979.35 g/mol
LogP10.92
Rot. Bonds21

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

5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18718371) has the molecular formula C58H90O12 and a molecular weight of 979.35 g/mol. Its IUPAC name is 5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18718371
Molecular FormulaC58H90O12
Molecular Weight979.35 g/mol
Exact Mass978.64
IUPAC Name5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)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(CC(=O)OC(C)(C)C)OC(=O)C4CCCCC4)C2C3)C2CC(C(=O)O)C1C2
InChIInChI=1S/C58H90O12/c1-9-35-32-23-43(46(26-32)49(59)29-51(60)69-57(3,4)5)39(35)18-14-17-37-33-24-44(47(27-33)50(30-52(61)70-58(6,7)8)67-54(64)31-15-12-11-13-16-31)40(37)20-19-38-34-25-45(48(28-34)53(62)63)41(38)21-22-42-36(10-2)55(65)68-56(42)66/h31-50,59H,9-30H2,1-8H3,(H,62,63)
InChIKeyUSJXGBUWKDEKQG-UHFFFAOYSA-N
XLogP10.92
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.35
LogP ≤ 510.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18718371) is 5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)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(CC(=O)OC(C)(C)C)OC(=O)C4CCCCC4)C2C3)C2CC(C(=O)O)C1C2.
What is the InChIKey of 5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is USJXGBUWKDEKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H90O12/c1-9-35-32-23-43(46(26-32)49(59)29-51(60)69-57(3,4)5)39(35)18-14-17-37-33-24-44(47(27-33)50(30-52(61)70-58(6,7)8)67-54(64)31-15-12-11-13-16-31)40(37)20-19-38-34-25-45(48(28-34)53(62)63)41(38)21-22-42-36(10-2)55(65)68-56(42)66/h31-50,59H,9-30H2,1-8H3,(H,62,63).
What are the key properties of 5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 979.35 g/mol, XLogP of 10.92, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-[3-ethyl-6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]propyl]-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18718371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).