ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate

C16H20O4 — CID 134831337

IUPACethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](CCc2ccccc2)C(=O)O1
InChIInChI=1S/C16H20O4/c1-2-19-16(18)14-11-10-13(15(17)20-14)9-8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyMWIQQRQPDHLPPX-KBPBESRZSA-N
MW276.33 g/mol
LogP2.50
Rot. Bonds5

About ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate

ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate (PubChem CID 134831337) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate
PubChem CID134831337
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](CCc2ccccc2)C(=O)O1
InChIInChI=1S/C16H20O4/c1-2-19-16(18)14-11-10-13(15(17)20-14)9-8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyMWIQQRQPDHLPPX-KBPBESRZSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate
CID 171371464
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate
CID 85162281
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate
CID 155273719
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate
CID 102287301
ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 15445660
trans-ethyl (1R,2R)-2-phenyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate
CID 170620520
ethyl 3-methyl-5-oxo-3-(2-phenylethyl)pyrrolidine-2-carboxylate
CID 105360348

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate?
The IUPAC name of ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate (CID 134831337) is ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate?
The canonical SMILES for ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate is CCOC(=O)[C@@H]1CC[C@H](CCc2ccccc2)C(=O)O1.
What is the InChIKey of ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate?
The InChIKey is MWIQQRQPDHLPPX-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-19-16(18)14-11-10-13(15(17)20-14)9-8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate?
ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate is sourced from PubChem (CID 134831337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).