1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate

C20H28O5 — CID 89439148

IUPAC1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate
SMILESCC(C)[C@H](CC(=O)CC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H28O5/c1-14(2)17(11-16(21)12-18(22)25-20(3,4)5)19(23)24-13-15-9-7-6-8-10-15/h6-10,14,17H,11-13H2,1-5H3/t17-/m0/s1
InChIKeyXPPJPFNJVJLOQA-KRWDZBQOSA-N
MW348.44 g/mol
LogP3.69
Rot. Bonds8

About 1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate

1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate (PubChem CID 89439148) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate.

Molecular Properties

Compound Name1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate
PubChem CID89439148
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate
SMILESCC(C)[C@H](CC(=O)CC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H28O5/c1-14(2)17(11-16(21)12-18(22)25-20(3,4)5)19(23)24-13-15-9-7-6-8-10-15/h6-10,14,17H,11-13H2,1-5H3/t17-/m0/s1
InChIKeyXPPJPFNJVJLOQA-KRWDZBQOSA-N
XLogP3.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate?
The IUPAC name of 1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate (CID 89439148) is 1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate.
What is the SMILES notation for 1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate?
The canonical SMILES for 1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate is CC(C)[C@H](CC(=O)CC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate?
The InChIKey is XPPJPFNJVJLOQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28O5/c1-14(2)17(11-16(21)12-18(22)25-20(3,4)5)19(23)24-13-15-9-7-6-8-10-15/h6-10,14,17H,11-13H2,1-5H3/t17-/m0/s1.
What are the key properties of 1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate?
1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate has a molecular weight of 348.44 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate is sourced from PubChem (CID 89439148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).