[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate

C14H18O4 — CID 59911969

IUPAC[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
SMILESC[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1C
InChIInChI=1S/C14H18O4/c1-9-10(2)17-12(8-15)13(9)18-14(16)11-6-4-3-5-7-11/h3-7,9-10,12-13,15H,8H2,1-2H3/t9-,10-,12+,13-/m0/s1
InChIKeyPMNJDYHJURXEJS-DJIHRAIXSA-N
MW250.29 g/mol
LogP1.63
Rot. Bonds3

About [(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate

[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate (PubChem CID 59911969) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
PubChem CID59911969
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
SMILESC[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1C
InChIInChI=1S/C14H18O4/c1-9-10(2)17-12(8-15)13(9)18-14(16)11-6-4-3-5-7-11/h3-7,9-10,12-13,15H,8H2,1-2H3/t9-,10-,12+,13-/m0/s1
InChIKeyPMNJDYHJURXEJS-DJIHRAIXSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
CID 118014875
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56631433
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2S,3S,4R,5S,6R)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-(2-trimethylsilylethyl)oxan-3-yl] benzoate
CID 101273321
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate
CID 11091559

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate (CID 59911969) is [(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate is C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1C.
What is the InChIKey of [(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate?
The InChIKey is PMNJDYHJURXEJS-DJIHRAIXSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-10(2)17-12(8-15)13(9)18-14(16)11-6-4-3-5-7-11/h3-7,9-10,12-13,15H,8H2,1-2H3/t9-,10-,12+,13-/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate?
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate has a molecular weight of 250.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate is sourced from PubChem (CID 59911969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).