methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate

C14H18O4 — CID 102198306

IUPACmethyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](O)[C@H](C)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-11(13(15)8-9-14(16)17-2)18-10-12-6-4-3-5-7-12/h3-9,11,13,15H,10H2,1-2H3/b9-8+/t11-,13+/m0/s1
InChIKeyNRWQYOCBOPNVIZ-MDQMCFMNSA-N
MW250.29 g/mol
LogP1.68
Rot. Bonds6

About methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate

methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate (PubChem CID 102198306) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
PubChem CID102198306
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](O)[C@H](C)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-11(13(15)8-9-14(16)17-2)18-10-12-6-4-3-5-7-12/h3-9,11,13,15H,10H2,1-2H3/b9-8+/t11-,13+/m0/s1
InChIKeyNRWQYOCBOPNVIZ-MDQMCFMNSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
CID 11832740
methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate
CID 10913862
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585
methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate
CID 101202325
methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate
CID 101131344
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate?
The IUPAC name of methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate (CID 102198306) is methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate.
What is the SMILES notation for methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate?
The canonical SMILES for methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate is COC(=O)/C=C/[C@@H](O)[C@H](C)OCc1ccccc1.
What is the InChIKey of methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate?
The InChIKey is NRWQYOCBOPNVIZ-MDQMCFMNSA-N. The full InChI is InChI=1S/C14H18O4/c1-11(13(15)8-9-14(16)17-2)18-10-12-6-4-3-5-7-12/h3-9,11,13,15H,10H2,1-2H3/b9-8+/t11-,13+/m0/s1.
What are the key properties of methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate?
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate has a molecular weight of 250.29 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate is sourced from PubChem (CID 102198306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).