[4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C30H30O11 — CID 162949158

About [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162949158) has the molecular formula C30H30O11 and a molecular weight of 566.56 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162949158
• Molecular Formula: C30H30O11
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.18
• IUPAC Name: [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)c2)cc1O
• InChI: InChI=1S/C30H30O11/c1-38-24-10-6-18(14-23(24)34)2-3-19-12-21(33)15-22(13-19)39-30-29(28(37)27(36)25(16-31)40-30)41-26(35)11-7-17-4-8-20(32)9-5-17/h2-15,25,27-34,36-37H,16H2,1H3
• InChIKey: AOLMCLYKRGCVKQ-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162949158) is [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)c2)cc1O.

What is the InChIKey of [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is AOLMCLYKRGCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O11/c1-38-24-10-6-18(14-23(24)34)2-3-19-12-21(33)15-22(13-19)39-30-29(28(37)27(36)25(16-31)40-30)41-26(35)11-7-17-4-8-20(32)9-5-17/h2-15,25,27-34,36-37H,16H2,1H3.

What are the key properties of [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 566.56 g/mol, XLogP of 2.43, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162949158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).