4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol

C42H50O10 — CID 159864814

About 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol

4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol (PubChem CID 159864814) has the molecular formula C42H50O10 and a molecular weight of 714.85 g/mol. Its IUPAC name is 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol
• PubChem CID: 159864814
• Molecular Formula: C42H50O10
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.34
• IUPAC Name: 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol
• SMILES: COc1cc(O)c(CC=C(C)C)c(O)c1C(O)/C=C/c1ccc(O)cc1.COc1cc(O)c(CC=C(C)C)c(O)c1C(O)CCc1ccc(O)cc1
• InChI: InChI=1S/C21H26O5.C21H24O5/c2*1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,17,22-25H,7,10-11H2,1-3H3;4-9,11-12,17,22-25H,10H2,1-3H3/b;11-7+
• InChIKey: NRPGMKNCCNITGG-HXMQEFCASA-N
• XLogP: 8.05
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol?

The IUPAC name of 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol (CID 159864814) is 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol.

What is the SMILES notation for 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol?

The canonical SMILES for 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol is COc1cc(O)c(CC=C(C)C)c(O)c1C(O)/C=C/c1ccc(O)cc1.COc1cc(O)c(CC=C(C)C)c(O)c1C(O)CCc1ccc(O)cc1.

What is the InChIKey of 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol?

The InChIKey is NRPGMKNCCNITGG-HXMQEFCASA-N. The full InChI is InChI=1S/C21H26O5.C21H24O5/c2*1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,17,22-25H,7,10-11H2,1-3H3;4-9,11-12,17,22-25H,10H2,1-3H3/b;11-7+.

What are the key properties of 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol?

4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol has a molecular weight of 714.85 g/mol, XLogP of 8.05, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol is sourced from PubChem (CID 159864814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).