ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate

C15H22O5 — CID 102254897

IUPACethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
SMILESCCOC(=O)C[C@H](O)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C15H22O5/c1-2-20-15(18)9-13(16)8-14(17)11-19-10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,2,8-11H2,1H3/t13-,14-/m1/s1
InChIKeyMVKCDWFSCUHMCH-ZIAGYGMSSA-N
MW282.34 g/mol
LogP1.27
Rot. Bonds9

About ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate

ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate (PubChem CID 102254897) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Nameethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
PubChem CID102254897
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
SMILESCCOC(=O)C[C@H](O)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C15H22O5/c1-2-20-15(18)9-13(16)8-14(17)11-19-10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,2,8-11H2,1H3/t13-,14-/m1/s1
InChIKeyMVKCDWFSCUHMCH-ZIAGYGMSSA-N
XLogP1.27
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229
6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one
CID 79417620
(3S)-3-hydroxy-4-phenylmethoxybutanehydrazide
CID 54516558
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
ethyl 3-[[(2R)-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 175699812
ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 25178199
benzyl (3S)-3-hydroxypentanoate
CID 131888436
ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate
CID 134833162
6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol
CID 73319702
dibenzyl 3-hydroxypentanedioate
CID 23067924

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate?
The IUPAC name of ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate (CID 102254897) is ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate.
What is the SMILES notation for ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate?
The canonical SMILES for ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate is CCOC(=O)C[C@H](O)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate?
The InChIKey is MVKCDWFSCUHMCH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H22O5/c1-2-20-15(18)9-13(16)8-14(17)11-19-10-12-6-4-3-5-7-12/h3-7,13-14,16-17H,2,8-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate?
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate has a molecular weight of 282.34 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate is sourced from PubChem (CID 102254897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).