ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol

C25H34O6 — CID 145430673

About ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol

ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 145430673) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

• Compound Name: ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol
• PubChem CID: 145430673
• Molecular Formula: C25H34O6
• Molecular Weight: 430.54 g/mol
• Exact Mass: 430.24
• IUPAC Name: ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol
• SMILES: CC.CCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2C)OCO3)cc1
• InChI: InChI=1S/C23H28O6.C2H6/c1-3-26-18-6-4-15(5-7-18)8-16-9-20(23-22(14(16)2)27-13-28-23)21-11-17(25)10-19(12-24)29-21;1-2/h4-7,9,17,19,21,24-25H,3,8,10-13H2,1-2H3;1-2H3
• InChIKey: AGPHBYXRCXKZLH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol?

The IUPAC name of ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol (CID 145430673) is ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol.

What is the SMILES notation for ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol?

The canonical SMILES for ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol is CC.CCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2C)OCO3)cc1.

What is the InChIKey of ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol?

The InChIKey is AGPHBYXRCXKZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6.C2H6/c1-3-26-18-6-4-15(5-7-18)8-16-9-20(23-22(14(16)2)27-13-28-23)21-11-17(25)10-19(12-24)29-21;1-2/h4-7,9,17,19,21,24-25H,3,8,10-13H2,1-2H3;1-2H3.

What are the key properties of ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol?

ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 430.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 145430673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).