[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate

C14H18O6 — CID 67680903

IUPAC[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate
SMILESCO[C@@]1(CO)O[C@H](COC(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C14H18O6/c1-18-14(9-15)12(16)7-11(20-14)8-19-13(17)10-5-3-2-4-6-10/h2-6,11-12,15-16H,7-9H2,1H3/t11-,12-,14-/m0/s1
InChIKeyKPAYFEYJAYLAME-OBJOEFQTSA-N
MW282.29 g/mol
LogP0.33
Rot. Bonds5

About [(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate

[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate (PubChem CID 67680903) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate
PubChem CID67680903
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate
SMILESCO[C@@]1(CO)O[C@H](COC(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C14H18O6/c1-18-14(9-15)12(16)7-11(20-14)8-19-13(17)10-5-3-2-4-6-10/h2-6,11-12,15-16H,7-9H2,1H3/t11-,12-,14-/m0/s1
InChIKeyKPAYFEYJAYLAME-OBJOEFQTSA-N
XLogP0.33
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
CID 58526629
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119
[(2S,4R,5S)-4-hydroxy-5-methoxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 67760613
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate (CID 67680903) is [(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate is CO[C@@]1(CO)O[C@H](COC(=O)c2ccccc2)C[C@@H]1O.
What is the InChIKey of [(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate?
The InChIKey is KPAYFEYJAYLAME-OBJOEFQTSA-N. The full InChI is InChI=1S/C14H18O6/c1-18-14(9-15)12(16)7-11(20-14)8-19-13(17)10-5-3-2-4-6-10/h2-6,11-12,15-16H,7-9H2,1H3/t11-,12-,14-/m0/s1.
What are the key properties of [(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate?
[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate has a molecular weight of 282.29 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 67680903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).