1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione

C24H30O8 — CID 169093067

IUPAC1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione
SMILESCCc1ccc(C(=O)C(O)(C(=O)c2ccc(CC)cc2)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C24H30O8/c1-3-14-5-9-16(10-6-14)21(29)24(32,23(31)20(28)19(27)18(26)13-25)22(30)17-11-7-15(4-2)8-12-17/h5-12,18-20,23,25-28,31-32H,3-4,13H2,1-2H3/t18-,19+,20+,23+/m0/s1
InChIKeyQLAVRYZBWPKMAO-DZCCDHAISA-N
MW446.50 g/mol
LogP0.04
Rot. Bonds11

About 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione

1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione (PubChem CID 169093067) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione
PubChem CID169093067
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione
SMILESCCc1ccc(C(=O)C(O)(C(=O)c2ccc(CC)cc2)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C24H30O8/c1-3-14-5-9-16(10-6-14)21(29)24(32,23(31)20(28)19(27)18(26)13-25)22(30)17-11-7-15(4-2)8-12-17/h5-12,18-20,23,25-28,31-32H,3-4,13H2,1-2H3/t18-,19+,20+,23+/m0/s1
InChIKeyQLAVRYZBWPKMAO-DZCCDHAISA-N
XLogP0.04
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione 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

2,2,2-trichloro-1-(4-ethylphenyl)ethanone
CID 11054111
disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate
CID 22856675
1-(4-ethylphenyl)-2-(2-hydroxyethylamino)ethanone
CID 82101293
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
4-ethylbenzoic acid;formaldehyde
CID 155718391
(2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 122451713
1-(4-ethylphenyl)-2-ethylsulfinylpropan-1-one
CID 64639873
4-ethylbenzoyl iodide
CID 89147367
(3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione
CID 140769867
2-cyclopropyl-1-(4-ethylphenyl)-2-hydroxyethanone
CID 103455896
2-(4-ethylphenyl)propane-1,3-diol
CID 14527849
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione?
The IUPAC name of 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione (CID 169093067) is 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione.
What is the SMILES notation for 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione?
The canonical SMILES for 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione is CCc1ccc(C(=O)C(O)(C(=O)c2ccc(CC)cc2)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)cc1.
What is the InChIKey of 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione?
The InChIKey is QLAVRYZBWPKMAO-DZCCDHAISA-N. The full InChI is InChI=1S/C24H30O8/c1-3-14-5-9-16(10-6-14)21(29)24(32,23(31)20(28)19(27)18(26)13-25)22(30)17-11-7-15(4-2)8-12-17/h5-12,18-20,23,25-28,31-32H,3-4,13H2,1-2H3/t18-,19+,20+,23+/m0/s1.
What are the key properties of 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione?
1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione has a molecular weight of 446.50 g/mol, XLogP of 0.04, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione is sourced from PubChem (CID 169093067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).