[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate

C20H20O5 — CID 92979836

IUPAC[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
SMILESO=C(OC[C@@H]1C[C@H](O)[C@@H]1COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O5/c21-18-11-16(12-24-19(22)14-7-3-1-4-8-14)17(18)13-25-20(23)15-9-5-2-6-10-15/h1-10,16-18,21H,11-13H2/t16-,17+,18-/m0/s1
InChIKeyJCLLKKWTDDEQAD-KSZLIROESA-N
MW340.37 g/mol
LogP2.70
Rot. Bonds6

About [(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate

[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate (PubChem CID 92979836) has the molecular formula C20H20O5 and a molecular weight of 340.37 g/mol. Its IUPAC name is [(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
PubChem CID92979836
Molecular FormulaC20H20O5
Molecular Weight340.37 g/mol
Exact Mass340.13
IUPAC Name[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
SMILESO=C(OC[C@@H]1C[C@H](O)[C@@H]1COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O5/c21-18-11-16(12-24-19(22)14-7-3-1-4-8-14)17(18)13-25-20(23)15-9-5-2-6-10-15/h1-10,16-18,21H,11-13H2/t16-,17+,18-/m0/s1
InChIKeyJCLLKKWTDDEQAD-KSZLIROESA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
CID 122213076
[(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate
CID 134953147
[(1R,2S,3S,5S)-3-amino-5-benzoyloxy-2-fluorocyclopentyl]methyl benzoate
CID 10360962
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
(3-oxocyclobutyl)methyl benzoate
CID 15531476
(3-amino-4-oxoazetidin-2-yl)methyl benzoate
CID 14230642

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate?
The IUPAC name of [(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate (CID 92979836) is [(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate.
What is the SMILES notation for [(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate?
The canonical SMILES for [(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate is O=C(OC[C@@H]1C[C@H](O)[C@@H]1COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate?
The InChIKey is JCLLKKWTDDEQAD-KSZLIROESA-N. The full InChI is InChI=1S/C20H20O5/c21-18-11-16(12-24-19(22)14-7-3-1-4-8-14)17(18)13-25-20(23)15-9-5-2-6-10-15/h1-10,16-18,21H,11-13H2/t16-,17+,18-/m0/s1.
What are the key properties of [(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate?
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate has a molecular weight of 340.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate is sourced from PubChem (CID 92979836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).