3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid

C34H52O8 — CID 59102903

About 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid

3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid (PubChem CID 59102903) has the molecular formula C34H52O8 and a molecular weight of 588.78 g/mol. Its IUPAC name is 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid
• PubChem CID: 59102903
• Molecular Formula: C34H52O8
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.37
• IUPAC Name: 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid
• SMILES: CC(C(=O)O)C(C(=O)OCOCC1C2CCC(C2)C1C)C1C(CC(C)(C)C(=O)OCCO)C2CC1C1C3CCC(C3)C21
• InChI: InChI=1S/C34H52O8/c1-17-19-5-6-20(11-19)26(17)15-40-16-42-32(38)27(18(2)31(36)37)30-24-13-23(28-21-7-8-22(12-21)29(24)28)25(30)14-34(3,4)33(39)41-10-9-35/h17-30,35H,5-16H2,1-4H3,(H,36,37)
• InChIKey: SBFXZNIZYLFTJV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid?

The IUPAC name of 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid (CID 59102903) is 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid?

The canonical SMILES for 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid is CC(C(=O)O)C(C(=O)OCOCC1C2CCC(C2)C1C)C1C(CC(C)(C)C(=O)OCCO)C2CC1C1C3CCC(C3)C21.

What is the InChIKey of 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid?

The InChIKey is SBFXZNIZYLFTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O8/c1-17-19-5-6-20(11-19)26(17)15-40-16-42-32(38)27(18(2)31(36)37)30-24-13-23(28-21-7-8-22(12-21)29(24)28)25(30)14-34(3,4)33(39)41-10-9-35/h17-30,35H,5-16H2,1-4H3,(H,36,37).

What are the key properties of 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid?

3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid has a molecular weight of 588.78 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 59102903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).