2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate

C49H64O16 — CID 170238562

About 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate

2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate (PubChem CID 170238562) has the molecular formula C49H64O16 and a molecular weight of 909.03 g/mol. Its IUPAC name is 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate
• PubChem CID: 170238562
• Molecular Formula: C49H64O16
• Molecular Weight: 909.03 g/mol
• Exact Mass: 908.42
• IUPAC Name: 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate
• SMILES: C=CC(=O)OCCOC(=O)C1CCC(C)CC1C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C3CC(C)CCC3C(=O)OCCOC(=O)C=C)cc2)cc1
• InChI: InChI=1S/C49H64O16/c1-7-43(52)58-21-23-60-45(54)39-19-9-31(3)25-41(39)47(56)64-29-35(50)27-62-37-15-11-33(12-16-37)49(5,6)34-13-17-38(18-14-34)63-28-36(51)30-65-48(57)42-26-32(4)10-20-40(42)46(55)61-24-22-59-44(53)8-2/h7-8,11-18,31-32,35-36,39-42,50-51H,1-2,9-10,19-30H2,3-6H3
• InChIKey: XBUARJCVLPQYHJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 216.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.03
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate?

The IUPAC name of 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate (CID 170238562) is 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate?

The canonical SMILES for 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate is C=CC(=O)OCCOC(=O)C1CCC(C)CC1C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C3CC(C)CCC3C(=O)OCCOC(=O)C=C)cc2)cc1.

What is the InChIKey of 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate?

The InChIKey is XBUARJCVLPQYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64O16/c1-7-43(52)58-21-23-60-45(54)39-19-9-31(3)25-41(39)47(56)64-29-35(50)27-62-37-15-11-33(12-16-37)49(5,6)34-13-17-38(18-14-34)63-28-36(51)30-65-48(57)42-26-32(4)10-20-40(42)46(55)61-24-22-59-44(53)8-2/h7-8,11-18,31-32,35-36,39-42,50-51H,1-2,9-10,19-30H2,3-6H3.

What are the key properties of 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate?

2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 909.03 g/mol, XLogP of 5.23, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 170238562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).