5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate

C34H54O7 — CID 18730256

About 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate

5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 18730256) has the molecular formula C34H54O7 and a molecular weight of 574.80 g/mol. Its IUPAC name is 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
• PubChem CID: 18730256
• Molecular Formula: C34H54O7
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.39
• IUPAC Name: 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
• SMILES: CCC(C)(CC(C)(CC(C)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CCC1C2)C(=O)OCCO
• InChI: InChI=1S/C34H54O7/c1-7-31(3,29(37)39-14-13-35)20-32(4,30(38)41-33(5)18-22-11-12-24(33)15-22)17-21(2)28(36)40-34(6)19-23-16-27(34)26-10-8-9-25(23)26/h21-27,35H,7-20H2,1-6H3
• InChIKey: RJMIZMSOOPLFRP-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate (CID 18730256) is 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CCC1C2)C(=O)OCCO.

What is the InChIKey of 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?

The InChIKey is RJMIZMSOOPLFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O7/c1-7-31(3,29(37)39-14-13-35)20-32(4,30(38)41-33(5)18-22-11-12-24(33)15-22)17-21(2)28(36)40-34(6)19-23-16-27(34)26-10-8-9-25(23)26/h21-27,35H,7-20H2,1-6H3.

What are the key properties of 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate?

5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 574.80 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 18730256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).