1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate

C24H26O5 — CID 11079759

IUPAC1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate
SMILESCC(=O)OC(C)[C@@H]1O[C@@H](C)[C@H](CC(=O)c2ccccc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C24H26O5/c1-15-20(14-21(26)18-10-6-4-7-11-18)22(23(27)19-12-8-5-9-13-19)24(29-15)16(2)28-17(3)25/h4-13,15-16,20,22,24H,14H2,1-3H3/t15-,16?,20-,22-,24-/m0/s1
InChIKeyPRIGRJUQCJLWRN-UXVGNCPLSA-N
MW394.47 g/mol
LogP4.11
Rot. Bonds7

About 1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate

1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate (PubChem CID 11079759) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate
PubChem CID11079759
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate
SMILESCC(=O)OC(C)[C@@H]1O[C@@H](C)[C@H](CC(=O)c2ccccc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C24H26O5/c1-15-20(14-21(26)18-10-6-4-7-11-18)22(23(27)19-12-8-5-9-13-19)24(29-15)16(2)28-17(3)25/h4-13,15-16,20,22,24H,14H2,1-3H3/t15-,16?,20-,22-,24-/m0/s1
InChIKeyPRIGRJUQCJLWRN-UXVGNCPLSA-N
XLogP4.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one
CID 11790611
[1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate
CID 163941555
1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 46240977
(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde
CID 134999793
tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate
CID 101156161
[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate
CID 101178489
[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
CID 135903539
(1-phenyl-1-sulfanylidenepropan-2-yl) acetate
CID 173407900
[(2S,3R)-2-phenacyloxan-3-yl] acetate
CID 101372581
[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone
CID 73293861
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate?
The IUPAC name of 1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate (CID 11079759) is 1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate?
The canonical SMILES for 1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate is CC(=O)OC(C)[C@@H]1O[C@@H](C)[C@H](CC(=O)c2ccccc2)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of 1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate?
The InChIKey is PRIGRJUQCJLWRN-UXVGNCPLSA-N. The full InChI is InChI=1S/C24H26O5/c1-15-20(14-21(26)18-10-6-4-7-11-18)22(23(27)19-12-8-5-9-13-19)24(29-15)16(2)28-17(3)25/h4-13,15-16,20,22,24H,14H2,1-3H3/t15-,16?,20-,22-,24-/m0/s1.
What are the key properties of 1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate?
1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate has a molecular weight of 394.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate is sourced from PubChem (CID 11079759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).