5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C36H50O10 — CID 20627281

IUPAC5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C2CC(C(=O)OCCO)C(C2)C1C1C(=O)OC(=O)C1C1C2CC(C(=O)O)C(C2)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C36H50O10/c1-14-16-8-21(24(9-16)32(40)44-7-6-37)26(14)29-30(35(43)45-34(29)42)27-18-11-20(22(12-18)31(38)39)28(27)25-15(2)19-10-17(25)13-23(19)33(41)46-36(3,4)5/h14-30,37H,6-13H2,1-5H3,(H,38,39)
InChIKeyUWULKJAIXUZALN-UHFFFAOYSA-N
MW642.79 g/mol
LogP3.97
Rot. Bonds8

About 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid

5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20627281) has the molecular formula C36H50O10 and a molecular weight of 642.79 g/mol. Its IUPAC name is 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID20627281
Molecular FormulaC36H50O10
Molecular Weight642.79 g/mol
Exact Mass642.34
IUPAC Name5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C2CC(C(=O)OCCO)C(C2)C1C1C(=O)OC(=O)C1C1C2CC(C(=O)O)C(C2)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C36H50O10/c1-14-16-8-21(24(9-16)32(40)44-7-6-37)26(14)29-30(35(43)45-34(29)42)27-18-11-20(22(12-18)31(38)39)28(27)25-15(2)19-10-17(25)13-23(19)33(41)46-36(3,4)5/h14-30,37H,6-13H2,1-5H3,(H,38,39)
InChIKeyUWULKJAIXUZALN-UHFFFAOYSA-N
XLogP3.97
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.79
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 20627281) is 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C2CC(C(=O)OCCO)C(C2)C1C1C(=O)OC(=O)C1C1C2CC(C(=O)O)C(C2)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UWULKJAIXUZALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O10/c1-14-16-8-21(24(9-16)32(40)44-7-6-37)26(14)29-30(35(43)45-34(29)42)27-18-11-20(22(12-18)31(38)39)28(27)25-15(2)19-10-17(25)13-23(19)33(41)46-36(3,4)5/h14-30,37H,6-13H2,1-5H3,(H,38,39).
What are the key properties of 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 642.79 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20627281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).