8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate

C23H34O5 — CID 159950148

IUPAC8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate
SMILESCC(C)CC(CC(=O)CCCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34O5/c1-17(2)14-19(22(26)28-23(3,4)5)15-20(24)12-9-13-21(25)27-16-18-10-7-6-8-11-18/h6-8,10-11,17,19H,9,12-16H2,1-5H3
InChIKeyOBZSODIXNXHPBK-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.86
Rot. Bonds11

About 8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate

8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate (PubChem CID 159950148) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate.

Molecular Properties

Compound Name8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate
PubChem CID159950148
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate
SMILESCC(C)CC(CC(=O)CCCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34O5/c1-17(2)14-19(22(26)28-23(3,4)5)15-20(24)12-9-13-21(25)27-16-18-10-7-6-8-11-18/h6-8,10-11,17,19H,9,12-16H2,1-5H3
InChIKeyOBZSODIXNXHPBK-UHFFFAOYSA-N
XLogP4.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
CID 151930910
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355
benzyl 6-chloro-5-oxohexanoate
CID 170561744
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid
CID 163743052
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 21222349

Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate?
The IUPAC name of 8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate (CID 159950148) is 8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate.
What is the SMILES notation for 8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate?
The canonical SMILES for 8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate is CC(C)CC(CC(=O)CCCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate?
The InChIKey is OBZSODIXNXHPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-17(2)14-19(22(26)28-23(3,4)5)15-20(24)12-9-13-21(25)27-16-18-10-7-6-8-11-18/h6-8,10-11,17,19H,9,12-16H2,1-5H3.
What are the key properties of 8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate?
8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate has a molecular weight of 390.52 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate is sourced from PubChem (CID 159950148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).