ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)

C59H86O9 — CID 162214027

About ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)

ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) (PubChem CID 162214027) has the molecular formula C59H86O9 and a molecular weight of 939.33 g/mol. Its IUPAC name is ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane).

Molecular Properties

• Compound Name: ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)
• PubChem CID: 162214027
• Molecular Formula: C59H86O9
• Molecular Weight: 939.33 g/mol
• Exact Mass: 938.63
• IUPAC Name: ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)
• SMILES: C=CC(=O)CCC(=O)OCC(O)COc1ccccc1.CC.CC.CC1CC2C3CCC(C3)C2C1.CC1CC2C3CCC(C3)C2C1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
• InChI: InChI=1S/C15H18O5.2C11H18.2C9H10O2.2C2H6/c1-2-12(16)8-9-15(18)20-11-13(17)10-19-14-6-4-3-5-7-14;2*1-7-4-10-8-2-3-9(6-8)11(10)5-7;2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2/h2-7,13,17H,1,8-11H2;2*7-11H,2-6H2,1H3;2*1-5,9H,6-7H2;2*1-2H3
• InChIKey: ZTFRFOFXWPWRMF-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 116.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.33
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)?

The IUPAC name of ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) (CID 162214027) is ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane).

What is the SMILES notation for ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)?

The canonical SMILES for ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) is C=CC(=O)CCC(=O)OCC(O)COc1ccccc1.CC.CC.CC1CC2C3CCC(C3)C2C1.CC1CC2C3CCC(C3)C2C1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.

What is the InChIKey of ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)?

The InChIKey is ZTFRFOFXWPWRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5.2C11H18.2C9H10O2.2C2H6/c1-2-12(16)8-9-15(18)20-11-13(17)10-19-14-6-4-3-5-7-14;2*1-7-4-10-8-2-3-9(6-8)11(10)5-7;2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2/h2-7,13,17H,1,8-11H2;2*7-11H,2-6H2,1H3;2*1-5,9H,6-7H2;2*1-2H3.

What are the key properties of ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)?

ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) has a molecular weight of 939.33 g/mol, XLogP of 12.64, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) is sourced from PubChem (CID 162214027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).