[2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate

C61H68O10 — CID 139677363

About [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate

[2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate (PubChem CID 139677363) has the molecular formula C61H68O10 and a molecular weight of 961.21 g/mol. Its IUPAC name is [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate
• PubChem CID: 139677363
• Molecular Formula: C61H68O10
• Molecular Weight: 961.21 g/mol
• Exact Mass: 960.48
• IUPAC Name: [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate
• SMILES: CC(C)(COC(=O)CCc1cc(Cc2ccccc2)c(O)c(Cc2ccccc2)c1)C1OCC2(CO1)COC(C(C)(C)COC(=O)CCc1cc(Cc3ccccc3)c(O)c(Cc3ccccc3)c1)OC2
• InChI: InChI=1S/C61H68O10/c1-59(2,37-66-53(62)27-25-47-33-49(29-43-17-9-5-10-18-43)55(64)50(34-47)30-44-19-11-6-12-20-44)57-68-39-61(40-69-57)41-70-58(71-42-61)60(3,4)38-67-54(63)28-26-48-35-51(31-45-21-13-7-14-22-45)56(65)52(36-48)32-46-23-15-8-16-24-46/h5-24,33-36,57-58,64-65H,25-32,37-42H2,1-4H3
• InChIKey: RYBXIELDFVAICQ-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.21
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate?

The IUPAC name of [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate (CID 139677363) is [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate.

What is the SMILES notation for [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate?

The canonical SMILES for [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate is CC(C)(COC(=O)CCc1cc(Cc2ccccc2)c(O)c(Cc2ccccc2)c1)C1OCC2(CO1)COC(C(C)(C)COC(=O)CCc1cc(Cc3ccccc3)c(O)c(Cc3ccccc3)c1)OC2.

What is the InChIKey of [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate?

The InChIKey is RYBXIELDFVAICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68O10/c1-59(2,37-66-53(62)27-25-47-33-49(29-43-17-9-5-10-18-43)55(64)50(34-47)30-44-19-11-6-12-20-44)57-68-39-61(40-69-57)41-70-58(71-42-61)60(3,4)38-67-54(63)28-26-48-35-51(31-45-21-13-7-14-22-45)56(65)52(36-48)32-46-23-15-8-16-24-46/h5-24,33-36,57-58,64-65H,25-32,37-42H2,1-4H3.

What are the key properties of [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate?

[2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate has a molecular weight of 961.21 g/mol, XLogP of 10.90, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 139677363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).