[2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate

C48H44O9 — CID 145447046

About [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate (PubChem CID 145447046) has the molecular formula C48H44O9 and a molecular weight of 764.87 g/mol. Its IUPAC name is [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate
• PubChem CID: 145447046
• Molecular Formula: C48H44O9
• Molecular Weight: 764.87 g/mol
• Exact Mass: 764.30
• IUPAC Name: [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(O)COc1ccc2ccc3c(c2c1)C(C)(c1ccc(-c2ccccc2)cc1)c1c(ccc2ccc(OCC(O)COC(=O)C(=C)C)cc12)O3
• InChI: InChI=1S/C48H44O9/c1-29(2)46(51)55-27-36(49)25-53-38-19-13-33-15-21-42-44(40(33)23-38)48(5,35-17-11-32(12-18-35)31-9-7-6-8-10-31)45-41-24-39(20-14-34(41)16-22-43(45)57-42)54-26-37(50)28-56-47(52)30(3)4/h6-24,36-37,49-50H,1,3,25-28H2,2,4-5H3
• InChIKey: HMRXAGJQWXPCPR-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.87
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate?

The IUPAC name of [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate (CID 145447046) is [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc2ccc3c(c2c1)C(C)(c1ccc(-c2ccccc2)cc1)c1c(ccc2ccc(OCC(O)COC(=O)C(=C)C)cc12)O3.

What is the InChIKey of [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate?

The InChIKey is HMRXAGJQWXPCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44O9/c1-29(2)46(51)55-27-36(49)25-53-38-19-13-33-15-21-42-44(40(33)23-38)48(5,35-17-11-32(12-18-35)31-9-7-6-8-10-31)45-41-24-39(20-14-34(41)16-22-43(45)57-42)54-26-37(50)28-56-47(52)30(3)4/h6-24,36-37,49-50H,1,3,25-28H2,2,4-5H3.

What are the key properties of [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate?

[2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate has a molecular weight of 764.87 g/mol, XLogP of 8.84, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145447046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).