[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate

C13H16O6 — CID 130233330

IUPAC[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
SMILESCOC1C(COC(=O)c2ccccc2)OC(O)[C@@H]1O
InChIInChI=1S/C13H16O6/c1-17-11-9(19-13(16)10(11)14)7-18-12(15)8-5-3-2-4-6-8/h2-6,9-11,13-14,16H,7H2,1H3/t9?,10-,11?,13?/m1/s1
InChIKeySSSZHILRVPUCHU-AQICRGNOSA-N
MW268.26 g/mol
LogP-0.06
Rot. Bonds4

About [(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate

[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate (PubChem CID 130233330) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
PubChem CID130233330
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
SMILESCOC1C(COC(=O)c2ccccc2)OC(O)[C@@H]1O
InChIInChI=1S/C13H16O6/c1-17-11-9(19-13(16)10(11)14)7-18-12(15)8-5-3-2-4-6-8/h2-6,9-11,13-14,16H,7H2,1H3/t9?,10-,11?,13?/m1/s1
InChIKeySSSZHILRVPUCHU-AQICRGNOSA-N
XLogP-0.06
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3-fluoro-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 175174191
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255

Frequently Asked Questions

What is the IUPAC name of [(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate (CID 130233330) is [(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate is COC1C(COC(=O)c2ccccc2)OC(O)[C@@H]1O.
What is the InChIKey of [(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate?
The InChIKey is SSSZHILRVPUCHU-AQICRGNOSA-N. The full InChI is InChI=1S/C13H16O6/c1-17-11-9(19-13(16)10(11)14)7-18-12(15)8-5-3-2-4-6-8/h2-6,9-11,13-14,16H,7H2,1H3/t9?,10-,11?,13?/m1/s1.
What are the key properties of [(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate?
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate has a molecular weight of 268.26 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 130233330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).