6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate

C14H18O5 — CID 24978294

IUPAC6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
SMILESCOC(=O)CC(O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O5/c1-18-14(17)9-12(15)7-8-13(16)19-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3
InChIKeyJORAAXYMQNXJLT-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.43
Rot. Bonds7

About 6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate

6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate (PubChem CID 24978294) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate.

Molecular Properties

Compound Name6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
PubChem CID24978294
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
SMILESCOC(=O)CC(O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O5/c1-18-14(17)9-12(15)7-8-13(16)19-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3
InChIKeyJORAAXYMQNXJLT-UHFFFAOYSA-N
XLogP1.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
benzyl (3S)-3-hydroxypentanoate
CID 131888436
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
benzyl (4S)-4-fluoropentanoate
CID 162416936
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143
benzyl 3-hydroxybutanoate
CID 562226
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl 5-hydroxyhexanoate
CID 86132450
5-O-benzyl 1-O-methyl 2-formamidopentanedioate
CID 143275903

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate?
The IUPAC name of 6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate (CID 24978294) is 6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate.
What is the SMILES notation for 6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate?
The canonical SMILES for 6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate is COC(=O)CC(O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate?
The InChIKey is JORAAXYMQNXJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-18-14(17)9-12(15)7-8-13(16)19-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3.
What are the key properties of 6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate?
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate has a molecular weight of 266.29 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate is sourced from PubChem (CID 24978294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).