[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate

C23H24O5 — CID 58341408

IUPAC[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate
SMILESC=C[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](CC)[C@H]1C
InChIInChI=1S/C23H24O5/c1-4-19-16(3)23(5-2,28-21(25)18-14-10-7-11-15-18)22(26-19)27-20(24)17-12-8-6-9-13-17/h5-16,19,22H,2,4H2,1,3H3/t16-,19-,22?,23-/m1/s1
InChIKeyQDVCCEZBYVFXJU-YFBBYZQQSA-N
MW380.44 g/mol
LogP4.40
Rot. Bonds6

About [(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate

[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate (PubChem CID 58341408) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate
PubChem CID58341408
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate
SMILESC=C[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](CC)[C@H]1C
InChIInChI=1S/C23H24O5/c1-4-19-16(3)23(5-2,28-21(25)18-14-10-7-11-15-18)22(26-19)27-20(24)17-12-8-6-9-13-17/h5-16,19,22H,2,4H2,1,3H3/t16-,19-,22?,23-/m1/s1
InChIKeyQDVCCEZBYVFXJU-YFBBYZQQSA-N
XLogP4.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
CID 160965809
[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate
CID 126629638
[(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane
CID 161436911
[(2R,3R)-2-ethyl-4-fluoro-5-methoxy-4-methyloxolan-3-yl] benzoate
CID 70950384
[(2R,3S,4R)-3-benzoyloxy-4-ethenyl-5-methoxy-4-methyloxolan-2-yl]methyl benzoate
CID 134352866
[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 141094004
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate
CID 88552204
[(2R,3R,5R)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate
CID 126723579
[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate
CID 126628273
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate?
The IUPAC name of [(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate (CID 58341408) is [(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate.
What is the SMILES notation for [(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate?
The canonical SMILES for [(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate is C=C[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](CC)[C@H]1C.
What is the InChIKey of [(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate?
The InChIKey is QDVCCEZBYVFXJU-YFBBYZQQSA-N. The full InChI is InChI=1S/C23H24O5/c1-4-19-16(3)23(5-2,28-21(25)18-14-10-7-11-15-18)22(26-19)27-20(24)17-12-8-6-9-13-17/h5-16,19,22H,2,4H2,1,3H3/t16-,19-,22?,23-/m1/s1.
What are the key properties of [(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate?
[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate has a molecular weight of 380.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate is sourced from PubChem (CID 58341408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).