(1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol

C29H26O6 — CID 143780228

About (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol

(1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol (PubChem CID 143780228) has the molecular formula C29H26O6 and a molecular weight of 470.52 g/mol. Its IUPAC name is (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol.

Molecular Properties

• Compound Name: (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol
• PubChem CID: 143780228
• Molecular Formula: C29H26O6
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.17
• IUPAC Name: (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol
• SMILES: C=C(O)/C=C\C(=C/C)\C=C1\c2cc(O)cc(O)c2[C@H](c2cc(O)cc(O)c2)C1c1ccc(O)cc1
• InChI: InChI=1S/C29H26O6/c1-3-17(5-4-16(2)30)10-24-25-14-23(34)15-26(35)29(25)28(19-11-21(32)13-22(33)12-19)27(24)18-6-8-20(31)9-7-18/h3-15,27-28,30-35H,2H2,1H3/b5-4-,17-3+,24-10-/t27?,28-/m1/s1
• InChIKey: DIGAWZMVTHBDHV-UULWGCRZSA-N
• XLogP: 6.10
• TPSA: 121.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol?

The IUPAC name of (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol (CID 143780228) is (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol.

What is the SMILES notation for (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol?

The canonical SMILES for (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol is C=C(O)/C=C\C(=C/C)\C=C1\c2cc(O)cc(O)c2[C@H](c2cc(O)cc(O)c2)C1c1ccc(O)cc1.

What is the InChIKey of (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol?

The InChIKey is DIGAWZMVTHBDHV-UULWGCRZSA-N. The full InChI is InChI=1S/C29H26O6/c1-3-17(5-4-16(2)30)10-24-25-14-23(34)15-26(35)29(25)28(19-11-21(32)13-22(33)12-19)27(24)18-6-8-20(31)9-7-18/h3-15,27-28,30-35H,2H2,1H3/b5-4-,17-3+,24-10-/t27?,28-/m1/s1.

What are the key properties of (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol?

(1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol has a molecular weight of 470.52 g/mol, XLogP of 6.10, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3S)-3-(3,5-dihydroxyphenyl)-1-[(2E,3Z)-2-ethylidene-5-hydroxyhexa-3,5-dienylidene]-2-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol is sourced from PubChem (CID 143780228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).