(4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one

C18H18O2 — CID 122190270

IUPAC(4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one
SMILESC=C(C(C)=O)[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C18H18O2/c1-13(14(2)19)17(15-9-5-3-6-10-15)18(20)16-11-7-4-8-12-16/h3-12,17-18,20H,1H2,2H3/t17-,18+/m0/s1
InChIKeyHQFCOGAOYIFPCJ-ZWKOTPCHSA-N
MW266.34 g/mol
LogP3.65
Rot. Bonds5

About (4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one

(4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one (PubChem CID 122190270) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one
PubChem CID122190270
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name(4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one
SMILESC=C(C(C)=O)[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C18H18O2/c1-13(14(2)19)17(15-9-5-3-6-10-15)18(20)16-11-7-4-8-12-16/h3-12,17-18,20H,1H2,2H3/t17-,18+/m0/s1
InChIKeyHQFCOGAOYIFPCJ-ZWKOTPCHSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one?
The IUPAC name of (4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one (CID 122190270) is (4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one.
What is the SMILES notation for (4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one?
The canonical SMILES for (4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one is C=C(C(C)=O)[C@@H](c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of (4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one?
The InChIKey is HQFCOGAOYIFPCJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H18O2/c1-13(14(2)19)17(15-9-5-3-6-10-15)18(20)16-11-7-4-8-12-16/h3-12,17-18,20H,1H2,2H3/t17-,18+/m0/s1.
What are the key properties of (4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one?
(4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one has a molecular weight of 266.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-hydroxy-3-methylidene-4,5-diphenylpentan-2-one is sourced from PubChem (CID 122190270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).