(2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one

C17H18O4 — CID 5468230

IUPAC(2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one
SMILESO=C(/C=C/c1ccccc1)C[C@@H](O)C[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C17H18O4/c18-14(10-9-13-5-2-1-3-6-13)11-15(19)12-16-7-4-8-17(20)21-16/h1-6,8-10,15-16,19H,7,11-12H2/b10-9+/t15-,16+/m1/s1
InChIKeyBAJICORABIZDNM-MTQIJDFFSA-N
MW286.33 g/mol
LogP2.28
Rot. Bonds6

About (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one

(2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one (PubChem CID 5468230) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one
PubChem CID5468230
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one
SMILESO=C(/C=C/c1ccccc1)C[C@@H](O)C[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C17H18O4/c18-14(10-9-13-5-2-1-3-6-13)11-15(19)12-16-7-4-8-17(20)21-16/h1-6,8-10,15-16,19H,7,11-12H2/b10-9+/t15-,16+/m1/s1
InChIKeyBAJICORABIZDNM-MTQIJDFFSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one (CID 5468230) is (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one is O=C(/C=C/c1ccccc1)C[C@@H](O)C[C@@H]1CC=CC(=O)O1.
What is the InChIKey of (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one?
The InChIKey is BAJICORABIZDNM-MTQIJDFFSA-N. The full InChI is InChI=1S/C17H18O4/c18-14(10-9-13-5-2-1-3-6-13)11-15(19)12-16-7-4-8-17(20)21-16/h1-6,8-10,15-16,19H,7,11-12H2/b10-9+/t15-,16+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one?
(2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one has a molecular weight of 286.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 5468230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).