[2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate

C37H38O18 — CID 162947224

About [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate

[2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate (PubChem CID 162947224) has the molecular formula C37H38O18 and a molecular weight of 770.69 g/mol. Its IUPAC name is [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate
• PubChem CID: 162947224
• Molecular Formula: C37H38O18
• Molecular Weight: 770.69 g/mol
• Exact Mass: 770.21
• IUPAC Name: [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate
• SMILES: COc1cc2oc(-c3ccc(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)c(O)c3)cc(=O)c2c(OC(=O)C=Cc2ccccc2)c1O
• InChI: InChI=1S/C37H38O18/c1-49-23-13-22-27(34(30(23)45)54-26(42)10-7-16-5-3-2-4-6-16)19(41)12-21(50-22)17-8-9-20(18(40)11-17)51-37-35(32(47)29(44)25(15-39)53-37)55-36-33(48)31(46)28(43)24(14-38)52-36/h2-13,24-25,28-29,31-33,35-40,43-48H,14-15H2,1H3
• InChIKey: COEVXDNZFGDASA-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 284.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.69
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate?

The IUPAC name of [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate (CID 162947224) is [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate is COc1cc2oc(-c3ccc(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)c(O)c3)cc(=O)c2c(OC(=O)C=Cc2ccccc2)c1O.

What is the InChIKey of [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate?

The InChIKey is COEVXDNZFGDASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O18/c1-49-23-13-22-27(34(30(23)45)54-26(42)10-7-16-5-3-2-4-6-16)19(41)12-21(50-22)17-8-9-20(18(40)11-17)51-37-35(32(47)29(44)25(15-39)53-37)55-36-33(48)31(46)28(43)24(14-38)52-36/h2-13,24-25,28-29,31-33,35-40,43-48H,14-15H2,1H3.

What are the key properties of [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate?

[2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate has a molecular weight of 770.69 g/mol, XLogP of -0.50, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162947224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).