methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate

C15H18O4 — CID 101199751

IUPACmethyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
SMILESCOC(=O)CC(=O)[C@H](C)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C15H18O4/c1-11(14(17)10-15(18)19-2)13(16)9-8-12-6-4-3-5-7-12/h3-9,11,13,16H,10H2,1-2H3/b9-8+/t11-,13+/m1/s1
InChIKeyOPRGFUFAZBCKRB-UZPJXDOOSA-N
MW262.31 g/mol
LogP1.83
Rot. Bonds6

About methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate

methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate (PubChem CID 101199751) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
PubChem CID101199751
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
SMILESCOC(=O)CC(=O)[C@H](C)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C15H18O4/c1-11(14(17)10-15(18)19-2)13(16)9-8-12-6-4-3-5-7-12/h3-9,11,13,16H,10H2,1-2H3/b9-8+/t11-,13+/m1/s1
InChIKeyOPRGFUFAZBCKRB-UZPJXDOOSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12031058
(E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one
CID 101204238
(E,2S,5R)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one
CID 134931180
benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enoate
CID 134904469
(E,2R,3R)-3-hydroxy-2-methyl-1,5-diphenylpent-4-en-1-one
CID 15271770
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
methyl (E)-3,5-diphenylpent-4-enoate
CID 15893254
(E,3R,4S)-5,5-dimethoxy-4-methyl-1-phenylpent-1-en-3-ol
CID 102022397
methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
CID 71340290
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087
(E)-4-chloro-3-hydroxy-1-phenylnon-1-en-5-one
CID 11242590
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate?
The IUPAC name of methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate (CID 101199751) is methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate.
What is the SMILES notation for methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate?
The canonical SMILES for methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate is COC(=O)CC(=O)[C@H](C)[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate?
The InChIKey is OPRGFUFAZBCKRB-UZPJXDOOSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(14(17)10-15(18)19-2)13(16)9-8-12-6-4-3-5-7-12/h3-9,11,13,16H,10H2,1-2H3/b9-8+/t11-,13+/m1/s1.
What are the key properties of methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate?
methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate has a molecular weight of 262.31 g/mol, XLogP of 1.83, 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)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate is sourced from PubChem (CID 101199751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).