methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate

C19H20O3 — CID 122190271

IUPACmethyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate
SMILESC=C(C[C@@H](c1ccccc1)[C@H](O)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H20O3/c1-14(19(21)22-2)13-17(15-9-5-3-6-10-15)18(20)16-11-7-4-8-12-16/h3-12,17-18,20H,1,13H2,2H3/t17-,18+/m0/s1
InChIKeyWDXBPJSWYAEPQW-ZWKOTPCHSA-N
MW296.37 g/mol
LogP3.62
Rot. Bonds6

About methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate

methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate (PubChem CID 122190271) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate
PubChem CID122190271
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Namemethyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate
SMILESC=C(C[C@@H](c1ccccc1)[C@H](O)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H20O3/c1-14(19(21)22-2)13-17(15-9-5-3-6-10-15)18(20)16-11-7-4-8-12-16/h3-12,17-18,20H,1,13H2,2H3/t17-,18+/m0/s1
InChIKeyWDXBPJSWYAEPQW-ZWKOTPCHSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate?
The IUPAC name of methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate (CID 122190271) is methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate.
What is the SMILES notation for methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate?
The canonical SMILES for methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate is C=C(C[C@@H](c1ccccc1)[C@H](O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate?
The InChIKey is WDXBPJSWYAEPQW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20O3/c1-14(19(21)22-2)13-17(15-9-5-3-6-10-15)18(20)16-11-7-4-8-12-16/h3-12,17-18,20H,1,13H2,2H3/t17-,18+/m0/s1.
What are the key properties of methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate?
methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate has a molecular weight of 296.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-hydroxy-2-methylidene-4,5-diphenylpentanoate is sourced from PubChem (CID 122190271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).