3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate

C36H46O8 — CID 88988181

About 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate

3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate (PubChem CID 88988181) has the molecular formula C36H46O8 and a molecular weight of 606.76 g/mol. Its IUPAC name is 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate
• PubChem CID: 88988181
• Molecular Formula: C36H46O8
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.32
• IUPAC Name: 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate
• SMILES: C=C(C)C(=O)OCC1CC2CC1C1CC(COC(=O)c3cc(O)cc(C(=O)OCC4CC5CC4C4CC(CO)CC54)c3)CC21
• InChI: InChI=1S/C36H46O8/c1-18(2)34(39)43-16-25-8-22-13-31(25)33-6-20(5-29(22)33)15-42-35(40)23-9-24(11-27(38)10-23)36(41)44-17-26-7-21-12-30(26)32-4-19(14-37)3-28(21)32/h9-11,19-22,25-26,28-33,37-38H,1,3-8,12-17H2,2H3
• InChIKey: JMWAZZJFTJHXHS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate?

The IUPAC name of 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate (CID 88988181) is 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate.

What is the SMILES notation for 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate?

The canonical SMILES for 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate is C=C(C)C(=O)OCC1CC2CC1C1CC(COC(=O)c3cc(O)cc(C(=O)OCC4CC5CC4C4CC(CO)CC54)c3)CC21.

What is the InChIKey of 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate?

The InChIKey is JMWAZZJFTJHXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O8/c1-18(2)34(39)43-16-25-8-22-13-31(25)33-6-20(5-29(22)33)15-42-35(40)23-9-24(11-27(38)10-23)36(41)44-17-26-7-21-12-30(26)32-4-19(14-37)3-28(21)32/h9-11,19-22,25-26,28-33,37-38H,1,3-8,12-17H2,2H3.

What are the key properties of 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate?

3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 606.76 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 88988181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).