methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate

C14H20O4 — CID 11791672

IUPACmethyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
SMILESCOC(=O)[C@H](OCc1ccccc1)[C@@H](C)[C@@H](C)O
InChIInChI=1S/C14H20O4/c1-10(11(2)15)13(14(16)17-3)18-9-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t10-,11+,13+/m0/s1
InChIKeyJQCSLOHHFPAZRI-DMDPSCGWSA-N
MW252.31 g/mol
LogP1.76
Rot. Bonds6

About methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate

methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate (PubChem CID 11791672) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
PubChem CID11791672
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
SMILESCOC(=O)[C@H](OCc1ccccc1)[C@@H](C)[C@@H](C)O
InChIInChI=1S/C14H20O4/c1-10(11(2)15)13(14(16)17-3)18-9-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t10-,11+,13+/m0/s1
InChIKeyJQCSLOHHFPAZRI-DMDPSCGWSA-N
XLogP1.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
CID 163260132
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
methyl (2R,3R)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
CID 10809857
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate
CID 11097976
methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
CID 101037708
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate?
The IUPAC name of methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate (CID 11791672) is methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate.
What is the SMILES notation for methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate?
The canonical SMILES for methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate is COC(=O)[C@H](OCc1ccccc1)[C@@H](C)[C@@H](C)O.
What is the InChIKey of methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate?
The InChIKey is JQCSLOHHFPAZRI-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H20O4/c1-10(11(2)15)13(14(16)17-3)18-9-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t10-,11+,13+/m0/s1.
What are the key properties of methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate?
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate has a molecular weight of 252.31 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate is sourced from PubChem (CID 11791672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).