4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol

C32H40O9 — CID 130392714

About 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol

4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol (PubChem CID 130392714) has the molecular formula C32H40O9 and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol
• PubChem CID: 130392714
• Molecular Formula: C32H40O9
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.27
• IUPAC Name: 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol
• SMILES: COCc1cc(C(C)(c2cc(COC)c(O)c(COC)c2)c2cc(COC)c3c(c2)COCO3)cc(COC)c1O
• InChI: InChI=1S/C32H40O9/c1-32(26-7-20(13-35-2)29(33)21(8-26)14-36-3,27-9-22(15-37-4)30(34)23(10-27)16-38-5)28-11-24(17-39-6)31-25(12-28)18-40-19-41-31/h7-12,33-34H,13-19H2,1-6H3
• InChIKey: WTTXNQSWNANBHH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 105.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol?

The IUPAC name of 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol (CID 130392714) is 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol.

What is the SMILES notation for 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol?

The canonical SMILES for 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol is COCc1cc(C(C)(c2cc(COC)c(O)c(COC)c2)c2cc(COC)c3c(c2)COCO3)cc(COC)c1O.

What is the InChIKey of 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol?

The InChIKey is WTTXNQSWNANBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O9/c1-32(26-7-20(13-35-2)29(33)21(8-26)14-36-3,27-9-22(15-37-4)30(34)23(10-27)16-38-5)28-11-24(17-39-6)31-25(12-28)18-40-19-41-31/h7-12,33-34H,13-19H2,1-6H3.

What are the key properties of 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol?

4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol has a molecular weight of 568.66 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol is sourced from PubChem (CID 130392714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).