[5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate

C37H40O15 — CID 74819424

About [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate

[5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate (PubChem CID 74819424) has the molecular formula C37H40O15 and a molecular weight of 724.71 g/mol. Its IUPAC name is [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate
• PubChem CID: 74819424
• Molecular Formula: C37H40O15
• Molecular Weight: 724.71 g/mol
• Exact Mass: 724.24
• IUPAC Name: [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate
• SMILES: COc1cc(OC)c2c(c1)OC(c1ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)C=Cc4ccccc4)C3O)cc1)CC2=O
• InChI: InChI=1S/C37H40O15/c1-45-23-14-26(46-2)30-24(39)16-25(50-27(30)15-23)21-9-11-22(12-10-21)49-35-33(32(42)31(41)28(17-38)51-35)52-36-34(43)37(44,19-48-36)18-47-29(40)13-8-20-6-4-3-5-7-20/h3-15,25,28,31-36,38,41-44H,16-19H2,1-2H3
• InChIKey: HKFNELROGJXSLF-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 209.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.71
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate?

The IUPAC name of [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate (CID 74819424) is [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate.

What is the SMILES notation for [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate?

The canonical SMILES for [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate is COc1cc(OC)c2c(c1)OC(c1ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)C=Cc4ccccc4)C3O)cc1)CC2=O.

What is the InChIKey of [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate?

The InChIKey is HKFNELROGJXSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O15/c1-45-23-14-26(46-2)30-24(39)16-25(50-27(30)15-23)21-9-11-22(12-10-21)49-35-33(32(42)31(41)28(17-38)51-35)52-36-34(43)37(44,19-48-36)18-47-29(40)13-8-20-6-4-3-5-7-20/h3-15,25,28,31-36,38,41-44H,16-19H2,1-2H3.

What are the key properties of [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate?

[5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate has a molecular weight of 724.71 g/mol, XLogP of 1.32, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 74819424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).