ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate

C15H22O3 — CID 10944846

IUPACethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
SMILESCCOC(=O)CC[C@@H](C[C@@H](C)O)c1ccccc1
InChIInChI=1S/C15H22O3/c1-3-18-15(17)10-9-14(11-12(2)16)13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyXKSGECDJJUDVIA-OCCSQVGLSA-N
MW250.34 g/mol
LogP2.88
Rot. Bonds7

About ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate

ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate (PubChem CID 10944846) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate.

Molecular Properties

Compound Nameethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
PubChem CID10944846
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
SMILESCCOC(=O)CC[C@@H](C[C@@H](C)O)c1ccccc1
InChIInChI=1S/C15H22O3/c1-3-18-15(17)10-9-14(11-12(2)16)13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyXKSGECDJJUDVIA-OCCSQVGLSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-6-phenylheptanoate
CID 158915322
ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate
CID 97029132
ethyl 4-phenoxy-4-phenylbutanoate
CID 151980337
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
4-phenylheptane-2,6-diol
CID 173150769
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 4-phenyl-4-phosphorosobutanoate
CID 174776094
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
4-amino-N-(4-hydroxy-2-phenylpentyl)pentanamide
CID 120564094

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate?
The IUPAC name of ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate (CID 10944846) is ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate.
What is the SMILES notation for ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate?
The canonical SMILES for ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate is CCOC(=O)CC[C@@H](C[C@@H](C)O)c1ccccc1.
What is the InChIKey of ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate?
The InChIKey is XKSGECDJJUDVIA-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-18-15(17)10-9-14(11-12(2)16)13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate?
ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate has a molecular weight of 250.34 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate is sourced from PubChem (CID 10944846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).