[3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C30H28O11 — CID 5458767

About [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 5458767) has the molecular formula C30H28O11 and a molecular weight of 564.54 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 5458767
• Molecular Formula: C30H28O11
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.16
• IUPAC Name: [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(c2)OC(c2ccc(O)cc2)CC3=O)C(O)C(O)C1O
• InChI: InChI=1S/C30H28O11/c31-18-6-1-16(2-7-18)3-12-26(34)38-15-25-27(35)28(36)29(37)30(41-25)39-20-10-11-21-22(33)14-23(40-24(21)13-20)17-4-8-19(32)9-5-17/h1-13,23,25,27-32,35-37H,14-15H2/b12-3+
• InChIKey: LXIUUEIZRAXHDR-KGVSQERTSA-N
• XLogP: 2.25
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 5458767) is [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(c2)OC(c2ccc(O)cc2)CC3=O)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is LXIUUEIZRAXHDR-KGVSQERTSA-N. The full InChI is InChI=1S/C30H28O11/c31-18-6-1-16(2-7-18)3-12-26(34)38-15-25-27(35)28(36)29(37)30(41-25)39-20-10-11-21-22(33)14-23(40-24(21)13-20)17-4-8-19(32)9-5-17/h1-13,23,25,27-32,35-37H,14-15H2/b12-3+.

What are the key properties of [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 564.54 g/mol, XLogP of 2.25, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 5458767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).