ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C15H20O6 — CID 123138168

IUPACethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC1CC(O)CC(CO)O1
InChIInChI=1S/C15H20O6/c1-2-19-15(18)12-5-3-4-6-13(12)21-14-8-10(17)7-11(9-16)20-14/h3-6,10-11,14,16-17H,2,7-9H2,1H3
InChIKeyCCWWUDJIPAJXLG-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.10
Rot. Bonds5

About ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 123138168) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID123138168
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nameethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC1CC(O)CC(CO)O1
InChIInChI=1S/C15H20O6/c1-2-19-15(18)12-5-3-4-6-13(12)21-14-8-10(17)7-11(9-16)20-14/h3-6,10-11,14,16-17H,2,7-9H2,1H3
InChIKeyCCWWUDJIPAJXLG-UHFFFAOYSA-N
XLogP1.10
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl [6-[2-[(4-ethylphenyl)methyl]phenoxy]-4-hydroxyoxan-2-yl]methyl carbonate
CID 142133451
ethyl 2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate
CID 71765492
ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate
CID 70660889
2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
CID 143070264
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
2-amino-2-[4-[(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;methanol
CID 153389306
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 42545696
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate
CID 143917045
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-(cyclohexanecarbonyloxy)benzoate
CID 151472911

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 123138168) is ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is CCOC(=O)c1ccccc1OC1CC(O)CC(CO)O1.
What is the InChIKey of ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is CCWWUDJIPAJXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-2-19-15(18)12-5-3-4-6-13(12)21-14-8-10(17)7-11(9-16)20-14/h3-6,10-11,14,16-17H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 296.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 123138168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).