(2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one

C24H24O4 — CID 11257389

IUPAC(2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one
SMILESCCC[C@@]1(O)/C(=C2\C(=O)c3ccccc3[C@]2(O)CCC)C(=O)c2ccccc21
InChIInChI=1S/C24H24O4/c1-3-13-23(27)17-11-7-5-9-15(17)21(25)19(23)20-22(26)16-10-6-8-12-18(16)24(20,28)14-4-2/h5-12,27-28H,3-4,13-14H2,1-2H3/b20-19+/t23-,24+
InChIKeyBJGZISIOEXOYKX-RPFHOIJUSA-N
MW376.45 g/mol
LogP4.05
Rot. Bonds4

About (2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one

(2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one (PubChem CID 11257389) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is (2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one.

Molecular Properties

Compound Name(2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one
PubChem CID11257389
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name(2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one
SMILESCCC[C@@]1(O)/C(=C2\C(=O)c3ccccc3[C@]2(O)CCC)C(=O)c2ccccc21
InChIInChI=1S/C24H24O4/c1-3-13-23(27)17-11-7-5-9-15(17)21(25)19(23)20-22(26)16-10-6-8-12-18(16)24(20,28)14-4-2/h5-12,27-28H,3-4,13-14H2,1-2H3/b20-19+/t23-,24+
InChIKeyBJGZISIOEXOYKX-RPFHOIJUSA-N
XLogP4.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
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 (2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one?
The IUPAC name of (2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one (CID 11257389) is (2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one.
What is the SMILES notation for (2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one?
The canonical SMILES for (2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one is CCC[C@@]1(O)/C(=C2\C(=O)c3ccccc3[C@]2(O)CCC)C(=O)c2ccccc21.
What is the InChIKey of (2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one?
The InChIKey is BJGZISIOEXOYKX-RPFHOIJUSA-N. The full InChI is InChI=1S/C24H24O4/c1-3-13-23(27)17-11-7-5-9-15(17)21(25)19(23)20-22(26)16-10-6-8-12-18(16)24(20,28)14-4-2/h5-12,27-28H,3-4,13-14H2,1-2H3/b20-19+/t23-,24+.
What are the key properties of (2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one?
(2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one has a molecular weight of 376.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R)-3-hydroxy-2-[(1S)-1-hydroxy-3-oxo-1-propylinden-2-ylidene]-3-propylinden-1-one is sourced from PubChem (CID 11257389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).