1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate

C26H32O6 — CID 102485507

IUPAC1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate
SMILESCCOC(=O)[C@](O)(C(=O)Oc1c(C(C)C)cccc1C(C)C)[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C26H32O6/c1-6-31-24(28)26(30,20(16-27)15-19-11-8-7-9-12-19)25(29)32-23-21(17(2)3)13-10-14-22(23)18(4)5/h7-14,16-18,20,30H,6,15H2,1-5H3/t20-,26+/m1/s1
InChIKeyGSLUIGRYPZXKOQ-IBVKSMDESA-N
MW440.54 g/mol
LogP4.19
Rot. Bonds10

About 1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate

1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate (PubChem CID 102485507) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate.

Molecular Properties

Compound Name1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate
PubChem CID102485507
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate
SMILESCCOC(=O)[C@](O)(C(=O)Oc1c(C(C)C)cccc1C(C)C)[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C26H32O6/c1-6-31-24(28)26(30,20(16-27)15-19-11-8-7-9-12-19)25(29)32-23-21(17(2)3)13-10-14-22(23)18(4)5/h7-14,16-18,20,30H,6,15H2,1-5H3/t20-,26+/m1/s1
InChIKeyGSLUIGRYPZXKOQ-IBVKSMDESA-N
XLogP4.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate?
The IUPAC name of 1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate (CID 102485507) is 1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate.
What is the SMILES notation for 1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate?
The canonical SMILES for 1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate is CCOC(=O)[C@](O)(C(=O)Oc1c(C(C)C)cccc1C(C)C)[C@@H](C=O)Cc1ccccc1.
What is the InChIKey of 1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate?
The InChIKey is GSLUIGRYPZXKOQ-IBVKSMDESA-N. The full InChI is InChI=1S/C26H32O6/c1-6-31-24(28)26(30,20(16-27)15-19-11-8-7-9-12-19)25(29)32-23-21(17(2)3)13-10-14-22(23)18(4)5/h7-14,16-18,20,30H,6,15H2,1-5H3/t20-,26+/m1/s1.
What are the key properties of 1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate?
1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate has a molecular weight of 440.54 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,6-di(propan-2-yl)phenyl] 3-O-ethyl (2S)-2-hydroxy-2-[(2S)-1-oxo-3-phenylpropan-2-yl]propanedioate is sourced from PubChem (CID 102485507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).