methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate

C13H18O4 — CID 22215013

IUPACmethyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
SMILESCOC(=O)C[C@H](O)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C13H18O4/c1-10(12(14)8-13(15)16-2)17-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyAJYJTULDPIPMPF-PWSUYJOCSA-N
MW238.28 g/mol
LogP1.52
Rot. Bonds6

About methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate

methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate (PubChem CID 22215013) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
PubChem CID22215013
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
SMILESCOC(=O)C[C@H](O)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C13H18O4/c1-10(12(14)8-13(15)16-2)17-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyAJYJTULDPIPMPF-PWSUYJOCSA-N
XLogP1.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate
CID 11427817
methyl 4-bromo-3-phenylmethoxybutanoate
CID 23256163
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
ethane-1,2-diol;methyl 3-phenyl-3-phenylmethoxypropanoate
CID 174718709
methyl (3R,4R,5S,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074789
methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074785
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate
CID 11088505
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate?
The IUPAC name of methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate (CID 22215013) is methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate.
What is the SMILES notation for methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate?
The canonical SMILES for methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate is COC(=O)C[C@H](O)[C@@H](C)OCc1ccccc1.
What is the InChIKey of methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate?
The InChIKey is AJYJTULDPIPMPF-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H18O4/c1-10(12(14)8-13(15)16-2)17-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate?
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate has a molecular weight of 238.28 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate is sourced from PubChem (CID 22215013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).