ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate

C15H22O3 — CID 10890336

IUPACethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate
SMILESCCOC(=O)C(C)(C)[C@H](O)[C@@H](C)c1ccccc1
InChIInChI=1S/C15H22O3/c1-5-18-14(17)15(3,4)13(16)11(2)12-9-7-6-8-10-12/h6-11,13,16H,5H2,1-4H3/t11-,13+/m0/s1
InChIKeyZQEDZLQMZUCAOO-WCQYABFASA-N
MW250.34 g/mol
LogP2.74
Rot. Bonds5

About ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate

ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate (PubChem CID 10890336) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate
PubChem CID10890336
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate
SMILESCCOC(=O)C(C)(C)[C@H](O)[C@@H](C)c1ccccc1
InChIInChI=1S/C15H22O3/c1-5-18-14(17)15(3,4)13(16)11(2)12-9-7-6-8-10-12/h6-11,13,16H,5H2,1-4H3/t11-,13+/m0/s1
InChIKeyZQEDZLQMZUCAOO-WCQYABFASA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate?
The IUPAC name of ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate (CID 10890336) is ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate.
What is the SMILES notation for ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate?
The canonical SMILES for ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate is CCOC(=O)C(C)(C)[C@H](O)[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate?
The InChIKey is ZQEDZLQMZUCAOO-WCQYABFASA-N. The full InChI is InChI=1S/C15H22O3/c1-5-18-14(17)15(3,4)13(16)11(2)12-9-7-6-8-10-12/h6-11,13,16H,5H2,1-4H3/t11-,13+/m0/s1.
What are the key properties of ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate?
ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate has a molecular weight of 250.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate is sourced from PubChem (CID 10890336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).