3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate

C33H36O8 — CID 118243825

About 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate

3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate (PubChem CID 118243825) has the molecular formula C33H36O8 and a molecular weight of 560.64 g/mol. Its IUPAC name is 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate
• PubChem CID: 118243825
• Molecular Formula: C33H36O8
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.24
• IUPAC Name: 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(CCCOC(O)C(=C)C)cc2cc(-c3ccc(OC(=O)C(=C)C)cc3)c(=O)oc12
• InChI: InChI=1S/C33H36O8/c1-20(2)30(34)38-15-7-9-23-17-25(10-8-16-39-31(35)21(3)4)29-26(18-23)19-28(33(37)41-29)24-11-13-27(14-12-24)40-32(36)22(5)6/h11-14,17-19,30,34H,1,3,5,7-10,15-16H2,2,4,6H3
• InChIKey: FCEPOOZWCKLKEE-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate (CID 118243825) is 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(CCCOC(O)C(=C)C)cc2cc(-c3ccc(OC(=O)C(=C)C)cc3)c(=O)oc12.

What is the InChIKey of 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate?

The InChIKey is FCEPOOZWCKLKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O8/c1-20(2)30(34)38-15-7-9-23-17-25(10-8-16-39-31(35)21(3)4)29-26(18-23)19-28(33(37)41-29)24-11-13-27(14-12-24)40-32(36)22(5)6/h11-14,17-19,30,34H,1,3,5,7-10,15-16H2,2,4,6H3.

What are the key properties of 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate?

3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate has a molecular weight of 560.64 g/mol, XLogP of 5.84, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 118243825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).