phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate

C20H22O4 — CID 44520296

IUPACphenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate
SMILESO=C(C[C@@H]1C[C@H](OCc2ccccc2)CCO1)Oc1ccccc1
InChIInChI=1S/C20H22O4/c21-20(24-17-9-5-2-6-10-17)14-19-13-18(11-12-22-19)23-15-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19+/m1/s1
InChIKeyCMTLQBFYNXPUHE-MOPGFXCFSA-N
MW326.39 g/mol
LogP3.75
Rot. Bonds6

About phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate

phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate (PubChem CID 44520296) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate
PubChem CID44520296
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namephenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate
SMILESO=C(C[C@@H]1C[C@H](OCc2ccccc2)CCO1)Oc1ccccc1
InChIInChI=1S/C20H22O4/c21-20(24-17-9-5-2-6-10-17)14-19-13-18(11-12-22-19)23-15-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19+/m1/s1
InChIKeyCMTLQBFYNXPUHE-MOPGFXCFSA-N
XLogP3.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(phenylmethoxy)oxane
CID 123735835
4-phenylmethoxyoxane
CID 66554133
(3-phenylmethoxycyclopentanecarbonyl) 3-phenylmethoxycyclopentane-1-carboxylate
CID 141325822
2-phenylmethoxyoxetane
CID 23030739
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
[(3S)-oxolan-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 95272421
(2S,4S)-4-phenylmethoxy-2-prop-2-enyloxolane
CID 134931553
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
(2R,5R)-5-phenylmethoxyoxocane-2-carboxamide
CID 139039824
benzyl 2-morpholin-2-ylacetate
CID 66434624
2-(oxan-2-ylmethoxy)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70729669

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate?
The IUPAC name of phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate (CID 44520296) is phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate.
What is the SMILES notation for phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate?
The canonical SMILES for phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate is O=C(C[C@@H]1C[C@H](OCc2ccccc2)CCO1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate?
The InChIKey is CMTLQBFYNXPUHE-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H22O4/c21-20(24-17-9-5-2-6-10-17)14-19-13-18(11-12-22-19)23-15-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19+/m1/s1.
What are the key properties of phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate?
phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate has a molecular weight of 326.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2S,4R)-4-phenylmethoxyoxan-2-yl]acetate is sourced from PubChem (CID 44520296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).