[3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate

C49H54O16 — CID 158239743

About [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate

[3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate (PubChem CID 158239743) has the molecular formula C49H54O16 and a molecular weight of 898.95 g/mol. Its IUPAC name is [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate
• PubChem CID: 158239743
• Molecular Formula: C49H54O16
• Molecular Weight: 898.95 g/mol
• Exact Mass: 898.34
• IUPAC Name: [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCO)cc3CC)=CC2C=C1.C=CC(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1
• InChI: InChI=1S/C26H30O8.C23H24O8/c1-4-17-11-20(31-10-9-27)7-8-22(17)23-12-18-5-6-21(13-24(18)34-26(23)30)32-14-19(28)15-33-25(29)16(2)3;1-2-22(26)30-14-17(25)13-29-19-8-5-16-11-20(23(27)31-21(16)12-19)15-3-6-18(7-4-15)28-10-9-24/h5-8,11-13,18-19,24,27-28H,2,4,9-10,14-15H2,1,3H3;2-8,11-12,16-17,21,24-25H,1,9-10,13-14H2
• InChIKey: GFJZIEHXBUOYEF-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 223.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.95
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate?

The IUPAC name of [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate (CID 158239743) is [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate.

What is the SMILES notation for [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate?

The canonical SMILES for [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate is C=C(C)C(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCO)cc3CC)=CC2C=C1.C=CC(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1.

What is the InChIKey of [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate?

The InChIKey is GFJZIEHXBUOYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8.C23H24O8/c1-4-17-11-20(31-10-9-27)7-8-22(17)23-12-18-5-6-21(13-24(18)34-26(23)30)32-14-19(28)15-33-25(29)16(2)3;1-2-22(26)30-14-17(25)13-29-19-8-5-16-11-20(23(27)31-21(16)12-19)15-3-6-18(7-4-15)28-10-9-24/h5-8,11-13,18-19,24,27-28H,2,4,9-10,14-15H2,1,3H3;2-8,11-12,16-17,21,24-25H,1,9-10,13-14H2.

What are the key properties of [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate?

[3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate has a molecular weight of 898.95 g/mol, XLogP of 4.04, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate is sourced from PubChem (CID 158239743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).