[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate

C14H18O6 — CID 70844005

IUPAC[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
SMILESCOC1[C@@H](OC)O[C@H](COC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C14H18O6/c1-17-12-11(15)10(20-14(12)18-2)8-19-13(16)9-6-4-3-5-7-9/h3-7,10-12,14-15H,8H2,1-2H3/t10-,11+,12?,14+/m1/s1
InChIKeyDXWROQKFHBSMJU-SOIPSNBUSA-N
MW282.29 g/mol
LogP0.59
Rot. Bonds5

About [(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate

[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate (PubChem CID 70844005) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
PubChem CID70844005
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
SMILESCOC1[C@@H](OC)O[C@H](COC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C14H18O6/c1-17-12-11(15)10(20-14(12)18-2)8-19-13(16)9-6-4-3-5-7-9/h3-7,10-12,14-15H,8H2,1-2H3/t10-,11+,12?,14+/m1/s1
InChIKeyDXWROQKFHBSMJU-SOIPSNBUSA-N
XLogP0.59
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101037423
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
CID 130233330
(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate
CID 59855677
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate (CID 70844005) is [(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate is COC1[C@@H](OC)O[C@H](COC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of [(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate?
The InChIKey is DXWROQKFHBSMJU-SOIPSNBUSA-N. The full InChI is InChI=1S/C14H18O6/c1-17-12-11(15)10(20-14(12)18-2)8-19-13(16)9-6-4-3-5-7-9/h3-7,10-12,14-15H,8H2,1-2H3/t10-,11+,12?,14+/m1/s1.
What are the key properties of [(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate?
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate has a molecular weight of 282.29 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 70844005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).