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

C13H14O4 — CID 15405120

IUPAC[(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate
SMILESC=C1[C@@H](O)CO[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-9-11(14)7-16-12(9)8-17-13(15)10-5-3-2-4-6-10/h2-6,11-12,14H,1,7-8H2/t11-,12+/m0/s1
InChIKeyNMUGYBVQPCHYKD-NWDGAFQWSA-N
MW234.25 g/mol
LogP1.16
Rot. Bonds3

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

[(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate (PubChem CID 15405120) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate
PubChem CID15405120
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate
SMILESC=C1[C@@H](O)CO[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-9-11(14)7-16-12(9)8-17-13(15)10-5-3-2-4-6-10/h2-6,11-12,14H,1,7-8H2/t11-,12+/m0/s1
InChIKeyNMUGYBVQPCHYKD-NWDGAFQWSA-N
XLogP1.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
CID 22960900
CID 22960900
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
CID 163488154
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900
(3-oxocyclobutyl)methyl benzoate
CID 15531476
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate (CID 15405120) is [(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate is C=C1[C@@H](O)CO[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate?
The InChIKey is NMUGYBVQPCHYKD-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H14O4/c1-9-11(14)7-16-12(9)8-17-13(15)10-5-3-2-4-6-10/h2-6,11-12,14H,1,7-8H2/t11-,12+/m0/s1.
What are the key properties of [(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate?
[(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate has a molecular weight of 234.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 15405120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).