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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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).