3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol

C24H34O8 — CID 59087331

About 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol

3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol (PubChem CID 59087331) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
• PubChem CID: 59087331
• Molecular Formula: C24H34O8
• Molecular Weight: 450.53 g/mol
• Exact Mass: 450.23
• IUPAC Name: 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
• SMILES: CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(CO)OCC(O)CO)cc1
• InChI: InChI=1S/C24H34O8/c1-24(2,17-3-7-21(8-4-17)30-14-19(28)11-25)18-5-9-22(10-6-18)32-16-23(13-27)31-15-20(29)12-26/h3-10,19-20,23,25-29H,11-16H2,1-2H3
• InChIKey: KTXNSZFARSDPPQ-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.53
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol?

The IUPAC name of 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol (CID 59087331) is 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol.

What is the SMILES notation for 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol?

The canonical SMILES for 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol is CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(CO)OCC(O)CO)cc1.

What is the InChIKey of 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol?

The InChIKey is KTXNSZFARSDPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O8/c1-24(2,17-3-7-21(8-4-17)30-14-19(28)11-25)18-5-9-22(10-6-18)32-16-23(13-27)31-15-20(29)12-26/h3-10,19-20,23,25-29H,11-16H2,1-2H3.

What are the key properties of 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol?

3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol has a molecular weight of 450.53 g/mol, XLogP of 0.85, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 59087331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).