methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate

C13H18O5 — CID 134918879

IUPACmethyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate
SMILESCOC(=O)C[C@@H](O)C[C@H](O)COc1ccccc1
InChIInChI=1S/C13H18O5/c1-17-13(16)8-10(14)7-11(15)9-18-12-5-3-2-4-6-12/h2-6,10-11,14-15H,7-9H2,1H3/t10-,11-/m0/s1
InChIKeyYWOVNBVMSUIYDG-QWRGUYRKSA-N
MW254.28 g/mol
LogP0.74
Rot. Bonds7

About methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate

methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate (PubChem CID 134918879) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate.

Molecular Properties

Compound Namemethyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate
PubChem CID134918879
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate
SMILESCOC(=O)C[C@@H](O)C[C@H](O)COc1ccccc1
InChIInChI=1S/C13H18O5/c1-17-13(16)8-10(14)7-11(15)9-18-12-5-3-2-4-6-12/h2-6,10-11,14-15H,7-9H2,1H3/t10-,11-/m0/s1
InChIKeyYWOVNBVMSUIYDG-QWRGUYRKSA-N
XLogP0.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 18767528
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CID 102180796
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate
CID 91403066
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
3-phenoxypropane-1,2-diol
CID 158587241
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate?
The IUPAC name of methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate (CID 134918879) is methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate.
What is the SMILES notation for methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate?
The canonical SMILES for methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate is COC(=O)C[C@@H](O)C[C@H](O)COc1ccccc1.
What is the InChIKey of methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate?
The InChIKey is YWOVNBVMSUIYDG-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18O5/c1-17-13(16)8-10(14)7-11(15)9-18-12-5-3-2-4-6-12/h2-6,10-11,14-15H,7-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate?
methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate has a molecular weight of 254.28 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate is sourced from PubChem (CID 134918879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).