[2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate

C43H64O10 — CID 141250707

IUPAC[2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate
SMILESCc1cc(C(CC(=O)OCC(C)(C)C2OCC3(CO2)COC(C(C)(C)COC(=O)CC(c2ccc(O)c(C)c2)C(C)(C)C)OC3)C(C)(C)C)ccc1O
InChIInChI=1S/C43H64O10/c1-27-17-29(13-15-33(27)44)31(39(3,4)5)19-35(46)48-21-41(9,10)37-50-23-43(24-51-37)25-52-38(53-26-43)42(11,12)22-49-36(47)20-32(40(6,7)8)30-14-16-34(45)28(2)18-30/h13-18,31-32,37-38,44-45H,19-26H2,1-12H3
InChIKeyLRJKMNNPCGUDQX-UHFFFAOYSA-N
MW740.98 g/mol
LogP8.33
Rot. Bonds12

About [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate

[2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate (PubChem CID 141250707) has the molecular formula C43H64O10 and a molecular weight of 740.98 g/mol. Its IUPAC name is [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate
PubChem CID141250707
Molecular FormulaC43H64O10
Molecular Weight740.98 g/mol
Exact Mass740.45
IUPAC Name[2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate
SMILESCc1cc(C(CC(=O)OCC(C)(C)C2OCC3(CO2)COC(C(C)(C)COC(=O)CC(c2ccc(O)c(C)c2)C(C)(C)C)OC3)C(C)(C)C)ccc1O
InChIInChI=1S/C43H64O10/c1-27-17-29(13-15-33(27)44)31(39(3,4)5)19-35(46)48-21-41(9,10)37-50-23-43(24-51-37)25-52-38(53-26-43)42(11,12)22-49-36(47)20-32(40(6,7)8)30-14-16-34(45)28(2)18-30/h13-18,31-32,37-38,44-45H,19-26H2,1-12H3
InChIKeyLRJKMNNPCGUDQX-UHFFFAOYSA-N
XLogP8.33
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate?
The IUPAC name of [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate (CID 141250707) is [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate.
What is the SMILES notation for [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate?
The canonical SMILES for [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate is Cc1cc(C(CC(=O)OCC(C)(C)C2OCC3(CO2)COC(C(C)(C)COC(=O)CC(c2ccc(O)c(C)c2)C(C)(C)C)OC3)C(C)(C)C)ccc1O.
What is the InChIKey of [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate?
The InChIKey is LRJKMNNPCGUDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O10/c1-27-17-29(13-15-33(27)44)31(39(3,4)5)19-35(46)48-21-41(9,10)37-50-23-43(24-51-37)25-52-38(53-26-43)42(11,12)22-49-36(47)20-32(40(6,7)8)30-14-16-34(45)28(2)18-30/h13-18,31-32,37-38,44-45H,19-26H2,1-12H3.
What are the key properties of [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate?
[2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate has a molecular weight of 740.98 g/mol, XLogP of 8.33, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[1-[3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 141250707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).