[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

C46H66O11 — CID 59595674

IUPAC[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESC=CC(=O)Oc1c(C)cc(CCC(=O)OCC(C)(C)C2OCC3(COC(C(C)(C)COC(=O)CCc4cc(C)c(O)c(C(C)(C)C)c4)OC3)CO2)cc1C(C)(C)C
InChIInChI=1S/C46H66O11/c1-14-35(47)57-39-30(3)20-32(22-34(39)43(7,8)9)16-18-37(49)52-24-45(12,13)41-55-27-46(28-56-41)25-53-40(54-26-46)44(10,11)23-51-36(48)17-15-31-19-29(2)38(50)33(21-31)42(4,5)6/h14,19-22,40-41,50H,1,15-18,23-28H2,2-13H3
InChIKeyYDZBLCNCJWTBDJ-UHFFFAOYSA-N
MW795.02 g/mol
LogP8.13
Rot. Bonds14

About [2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 59595674) has the molecular formula C46H66O11 and a molecular weight of 795.02 g/mol. Its IUPAC name is [2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Name[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
PubChem CID59595674
Molecular FormulaC46H66O11
Molecular Weight795.02 g/mol
Exact Mass794.46
IUPAC Name[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESC=CC(=O)Oc1c(C)cc(CCC(=O)OCC(C)(C)C2OCC3(COC(C(C)(C)COC(=O)CCc4cc(C)c(O)c(C(C)(C)C)c4)OC3)CO2)cc1C(C)(C)C
InChIInChI=1S/C46H66O11/c1-14-35(47)57-39-30(3)20-32(22-34(39)43(7,8)9)16-18-37(49)52-24-45(12,13)41-55-27-46(28-56-41)25-53-40(54-26-46)44(10,11)23-51-36(48)17-15-31-19-29(2)38(50)33(21-31)42(4,5)6/h14,19-22,40-41,50H,1,15-18,23-28H2,2-13H3
InChIKeyYDZBLCNCJWTBDJ-UHFFFAOYSA-N
XLogP8.13
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of [2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 59595674) is [2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for [2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for [2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is C=CC(=O)Oc1c(C)cc(CCC(=O)OCC(C)(C)C2OCC3(COC(C(C)(C)COC(=O)CCc4cc(C)c(O)c(C(C)(C)C)c4)OC3)CO2)cc1C(C)(C)C.
What is the InChIKey of [2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The InChIKey is YDZBLCNCJWTBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66O11/c1-14-35(47)57-39-30(3)20-32(22-34(39)43(7,8)9)16-18-37(49)52-24-45(12,13)41-55-27-46(28-56-41)25-53-40(54-26-46)44(10,11)23-51-36(48)17-15-31-19-29(2)38(50)33(21-31)42(4,5)6/h14,19-22,40-41,50H,1,15-18,23-28H2,2-13H3.
What are the key properties of [2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 795.02 g/mol, XLogP of 8.13, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 59595674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).