4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol

C32H30O8 — CID 172870628

About 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol

4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol (PubChem CID 172870628) has the molecular formula C32H30O8 and a molecular weight of 542.58 g/mol. Its IUPAC name is 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol.

Molecular Properties

• Compound Name: 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol
• PubChem CID: 172870628
• Molecular Formula: C32H30O8
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.19
• IUPAC Name: 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol
• SMILES: COc1cc(CCc2cc(O)ccc2-c2ccc(O)cc2CCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
• InChI: InChI=1S/C32H30O8/c1-35-27-11-19(13-29-31(27)39-17-37-29)3-5-21-15-23(33)7-9-25(21)26-10-8-24(34)16-22(26)6-4-20-12-28(36-2)32-30(14-20)38-18-40-32/h7-16,33-34H,3-6,17-18H2,1-2H3
• InChIKey: YCIPHPJFCQVRQQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 95.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol?

The IUPAC name of 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol (CID 172870628) is 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol.

What is the SMILES notation for 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol?

The canonical SMILES for 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol is COc1cc(CCc2cc(O)ccc2-c2ccc(O)cc2CCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2.

What is the InChIKey of 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol?

The InChIKey is YCIPHPJFCQVRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O8/c1-35-27-11-19(13-29-31(27)39-17-37-29)3-5-21-15-23(33)7-9-25(21)26-10-8-24(34)16-22(26)6-4-20-12-28(36-2)32-30(14-20)38-18-40-32/h7-16,33-34H,3-6,17-18H2,1-2H3.

What are the key properties of 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol?

4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol has a molecular weight of 542.58 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol is sourced from PubChem (CID 172870628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).