[2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate

C29H36O8 — CID 10791871

IUPAC[2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)C(=O)c1ccc(C(=O)OCC(CO)(CO)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H36O8/c1-27(2,3)23(32)19-7-11-21(12-8-19)25(34)36-17-29(15-30,16-31)18-37-26(35)22-13-9-20(10-14-22)24(33)28(4,5)6/h7-14,30-31H,15-18H2,1-6H3
InChIKeyRGMYXMWVMLPCRD-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.13
Rot. Bonds10

About [2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate

[2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate (PubChem CID 10791871) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is [2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate.

Molecular Properties

Compound Name[2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate
PubChem CID10791871
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name[2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)C(=O)c1ccc(C(=O)OCC(CO)(CO)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H36O8/c1-27(2,3)23(32)19-7-11-21(12-8-19)25(34)36-17-29(15-30,16-31)18-37-26(35)22-13-9-20(10-14-22)24(33)28(4,5)6/h7-14,30-31H,15-18H2,1-6H3
InChIKeyRGMYXMWVMLPCRD-UHFFFAOYSA-N
XLogP4.13
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of [2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate (CID 10791871) is [2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for [2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for [2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate is CC(C)(C)C(=O)c1ccc(C(=O)OCC(CO)(CO)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is RGMYXMWVMLPCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-27(2,3)23(32)19-7-11-21(12-8-19)25(34)36-17-29(15-30,16-31)18-37-26(35)22-13-9-20(10-14-22)24(33)28(4,5)6/h7-14,30-31H,15-18H2,1-6H3.
What are the key properties of [2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate?
[2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 512.60 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 4-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 10791871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).