[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate

C12H14O5 — CID 134427493

IUPAC[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
SMILESCOC1OC[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C12H14O5/c1-15-12-10(9(13)7-16-12)17-11(14)8-5-3-2-4-6-8/h2-6,9-10,12-13H,7H2,1H3/t9-,10+,12?/m0/s1
InChIKeyMMRIMUYXZXKPDP-YPBKCWQDSA-N
MW238.24 g/mol
LogP0.58
Rot. Bonds3

About [(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate

[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate (PubChem CID 134427493) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
PubChem CID134427493
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
SMILESCOC1OC[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C12H14O5/c1-15-12-10(9(13)7-16-12)17-11(14)8-5-3-2-4-6-8/h2-6,9-10,12-13H,7H2,1H3/t9-,10+,12?/m0/s1
InChIKeyMMRIMUYXZXKPDP-YPBKCWQDSA-N
XLogP0.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
CID 140895417
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
CID 69240332
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate
CID 102593782
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate?
The IUPAC name of [(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate (CID 134427493) is [(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate?
The canonical SMILES for [(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate is COC1OC[C@H](O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate?
The InChIKey is MMRIMUYXZXKPDP-YPBKCWQDSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-12-10(9(13)7-16-12)17-11(14)8-5-3-2-4-6-8/h2-6,9-10,12-13H,7H2,1H3/t9-,10+,12?/m0/s1.
What are the key properties of [(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate?
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate has a molecular weight of 238.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 134427493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).