3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C35H52O10 — CID 22084472

IUPAC3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(CC)(CO)COC(=O)C1C2CC(C1C(=O)O)C(C1C3CCC(C(C(=O)OC(C)(C)C)C3)C1C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C35H52O10/c1-8-35(9-2,14-36)15-43-32(41)28-20-13-22(27(28)29(37)38)23(16(20)3)25-18-10-11-19(21(12-18)31(40)45-34(5,6)7)26(25)24-17(4)30(39)44-33(24)42/h16-28,36H,8-15H2,1-7H3,(H,37,38)
InChIKeyTUBJFPXDVKSJPE-UHFFFAOYSA-N
MW632.79 g/mol
LogP4.50
Rot. Bonds10

About 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 22084472) has the molecular formula C35H52O10 and a molecular weight of 632.79 g/mol. Its IUPAC name is 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID22084472
Molecular FormulaC35H52O10
Molecular Weight632.79 g/mol
Exact Mass632.36
IUPAC Name3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(CC)(CO)COC(=O)C1C2CC(C1C(=O)O)C(C1C3CCC(C(C(=O)OC(C)(C)C)C3)C1C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C35H52O10/c1-8-35(9-2,14-36)15-43-32(41)28-20-13-22(27(28)29(37)38)23(16(20)3)25-18-10-11-19(21(12-18)31(40)45-34(5,6)7)26(25)24-17(4)30(39)44-33(24)42/h16-28,36H,8-15H2,1-7H3,(H,37,38)
InChIKeyTUBJFPXDVKSJPE-UHFFFAOYSA-N
XLogP4.50
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.79
LogP ≤ 54.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 22084472) is 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCC(CC)(CO)COC(=O)C1C2CC(C1C(=O)O)C(C1C3CCC(C(C(=O)OC(C)(C)C)C3)C1C1C(=O)OC(=O)C1C)C2C.
What is the InChIKey of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is TUBJFPXDVKSJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O10/c1-8-35(9-2,14-36)15-43-32(41)28-20-13-22(27(28)29(37)38)23(16(20)3)25-18-10-11-19(21(12-18)31(40)45-34(5,6)7)26(25)24-17(4)30(39)44-33(24)42/h16-28,36H,8-15H2,1-7H3,(H,37,38).
What are the key properties of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 632.79 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 22084472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).