[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

C46H50O8 — CID 123647819

About [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 123647819) has the molecular formula C46H50O8 and a molecular weight of 730.90 g/mol. Its IUPAC name is [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

• Compound Name: [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
• PubChem CID: 123647819
• Molecular Formula: C46H50O8
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.35
• IUPAC Name: [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
• SMILES: CCc1ccc(C2(C)OC(CO)(CO)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C46H50O8/c1-3-37-20-21-39(27-38(37)25-36-19-22-40-41(26-36)50-24-23-49-40)45(2)43(52-29-34-15-9-5-10-16-34)42(51-28-33-13-7-4-8-14-33)44(46(31-47,32-48)54-45)53-30-35-17-11-6-12-18-35/h4-22,26-27,42-44,47-48H,3,23-25,28-32H2,1-2H3
• InChIKey: FSEXHFQLZSNLGY-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 95.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The IUPAC name of [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 123647819) is [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

What is the SMILES notation for [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The canonical SMILES for [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is CCc1ccc(C2(C)OC(CO)(CO)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc2c(c1)OCCO2.

What is the InChIKey of [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The InChIKey is FSEXHFQLZSNLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50O8/c1-3-37-20-21-39(27-38(37)25-36-19-22-40-41(26-36)50-24-23-49-40)45(2)43(52-29-34-15-9-5-10-16-34)42(51-28-33-13-7-4-8-14-33)44(46(31-47,32-48)54-45)53-30-35-17-11-6-12-18-35/h4-22,26-27,42-44,47-48H,3,23-25,28-32H2,1-2H3.

What are the key properties of [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 730.90 g/mol, XLogP of 7.34, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 123647819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).