[(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate

C17H24O5 — CID 171770465

IUPAC[(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate
SMILESCCCCOC[C@@H]1OC(O)C[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C17H24O5/c1-2-3-9-20-12-15-14(10-16(18)22-15)11-21-17(19)13-7-5-4-6-8-13/h4-8,14-16,18H,2-3,9-12H2,1H3/t14-,15-,16?/m0/s1
InChIKeyFQWAVLHDBUUGBS-KSCSMHSMSA-N
MW308.37 g/mol
LogP2.38
Rot. Bonds8

About [(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate

[(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate (PubChem CID 171770465) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate
PubChem CID171770465
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate
SMILESCCCCOC[C@@H]1OC(O)C[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C17H24O5/c1-2-3-9-20-12-15-14(10-16(18)22-15)11-21-17(19)13-7-5-4-6-8-13/h4-8,14-16,18H,2-3,9-12H2,1H3/t14-,15-,16?/m0/s1
InChIKeyFQWAVLHDBUUGBS-KSCSMHSMSA-N
XLogP2.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate
CID 71020807
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
[(2S,3R)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 68926499
(111C)butyl benzoate
CID 11994383
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
CID 165087566
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate?
The IUPAC name of [(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate (CID 171770465) is [(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate?
The canonical SMILES for [(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate is CCCCOC[C@@H]1OC(O)C[C@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate?
The InChIKey is FQWAVLHDBUUGBS-KSCSMHSMSA-N. The full InChI is InChI=1S/C17H24O5/c1-2-3-9-20-12-15-14(10-16(18)22-15)11-21-17(19)13-7-5-4-6-8-13/h4-8,14-16,18H,2-3,9-12H2,1H3/t14-,15-,16?/m0/s1.
What are the key properties of [(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate?
[(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate has a molecular weight of 308.37 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate is sourced from PubChem (CID 171770465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).