ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate

C16H22O5 — CID 134833162

IUPACethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate
SMILESCCOC(=O)CC(=O)C[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C16H22O5/c1-2-21-16(19)11-15(18)10-14(17)8-9-20-12-13-6-4-3-5-7-13/h3-7,14,17H,2,8-12H2,1H3/t14-/m1/s1
InChIKeyPXDGVUOUTNHTQV-CQSZACIVSA-N
MW294.35 g/mol
LogP1.87
Rot. Bonds10

About ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate

ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate (PubChem CID 134833162) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Nameethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate
PubChem CID134833162
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate
SMILESCCOC(=O)CC(=O)C[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C16H22O5/c1-2-21-16(19)11-15(18)10-14(17)8-9-20-12-13-6-4-3-5-7-13/h3-7,14,17H,2,8-12H2,1H3/t14-/m1/s1
InChIKeyPXDGVUOUTNHTQV-CQSZACIVSA-N
XLogP1.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
CID 102081203
3-hydroxy-2,2-dimethyl-5-phenylmethoxypentanamide
CID 142666314
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate?
The IUPAC name of ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate (CID 134833162) is ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate.
What is the SMILES notation for ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate?
The canonical SMILES for ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate is CCOC(=O)CC(=O)C[C@H](O)CCOCc1ccccc1.
What is the InChIKey of ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate?
The InChIKey is PXDGVUOUTNHTQV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22O5/c1-2-21-16(19)11-15(18)10-14(17)8-9-20-12-13-6-4-3-5-7-13/h3-7,14,17H,2,8-12H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate?
ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate has a molecular weight of 294.35 g/mol, XLogP of 1.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate is sourced from PubChem (CID 134833162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).