2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate

C45H54O16 — CID 123989653

About 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate

2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (PubChem CID 123989653) has the molecular formula C45H54O16 and a molecular weight of 850.91 g/mol. Its IUPAC name is 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
• PubChem CID: 123989653
• Molecular Formula: C45H54O16
• Molecular Weight: 850.91 g/mol
• Exact Mass: 850.34
• IUPAC Name: 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
• SMILES: C=C(C)C(=C)CCC(O)COC(=O)c1ccc(-c2ccc(C(=O)OCC(O)COC(=O)C(=C)C)c(C(=O)OCCOC(=O)C(=C)C)c2)cc1C(=O)OCCOC(=O)C(C)(C)C
• InChI: InChI=1S/C45H54O16/c1-26(2)29(7)11-14-32(46)23-60-40(50)34-15-12-30(21-36(34)43(53)57-19-20-58-44(54)45(8,9)10)31-13-16-35(41(51)61-25-33(47)24-59-39(49)28(5)6)37(22-31)42(52)56-18-17-55-38(48)27(3)4/h12-13,15-16,21-22,32-33,46-47H,1,3,5,7,11,14,17-20,23-25H2,2,4,6,8-10H3
• InChIKey: NAVIMTFPQFSABS-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 224.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.91
LogP ≤ 5	5.44
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?

The IUPAC name of 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (CID 123989653) is 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?

The canonical SMILES for 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate is C=C(C)C(=C)CCC(O)COC(=O)c1ccc(-c2ccc(C(=O)OCC(O)COC(=O)C(=C)C)c(C(=O)OCCOC(=O)C(=C)C)c2)cc1C(=O)OCCOC(=O)C(C)(C)C.

What is the InChIKey of 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?

The InChIKey is NAVIMTFPQFSABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54O16/c1-26(2)29(7)11-14-32(46)23-60-40(50)34-15-12-30(21-36(34)43(53)57-19-20-58-44(54)45(8,9)10)31-13-16-35(41(51)61-25-33(47)24-59-39(49)28(5)6)37(22-31)42(52)56-18-17-55-38(48)27(3)4/h12-13,15-16,21-22,32-33,46-47H,1,3,5,7,11,14,17-20,23-25H2,2,4,6,8-10H3.

What are the key properties of 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?

2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate has a molecular weight of 850.91 g/mol, XLogP of 5.44, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 123989653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).