(3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid

C24H30O7Si — CID 22797231

IUPAC(3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid
SMILESC[Si](C)(C)O[C@H](COC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](CC(=O)O)[C@@H](O)CC=O
InChIInChI=1S/C24H30O7Si/c1-32(2,3)31-22(20(15-23(27)28)21(26)13-14-25)16-30-24(29)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,14,20-22,26H,13,15-16H2,1-3H3,(H,27,28)/t20-,21-,22+/m0/s1
InChIKeyIATNCBGGULOXGQ-FDFHNCONSA-N
MW458.58 g/mol
LogP3.77
Rot. Bonds12

About (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid

(3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid (PubChem CID 22797231) has the molecular formula C24H30O7Si and a molecular weight of 458.58 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid
PubChem CID22797231
Molecular FormulaC24H30O7Si
Molecular Weight458.58 g/mol
Exact Mass458.18
IUPAC Name(3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid
SMILESC[Si](C)(C)O[C@H](COC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](CC(=O)O)[C@@H](O)CC=O
InChIInChI=1S/C24H30O7Si/c1-32(2,3)31-22(20(15-23(27)28)21(26)13-14-25)16-30-24(29)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,14,20-22,26H,13,15-16H2,1-3H3,(H,27,28)/t20-,21-,22+/m0/s1
InChIKeyIATNCBGGULOXGQ-FDFHNCONSA-N
XLogP3.77
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid?
The IUPAC name of (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid (CID 22797231) is (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid.
What is the SMILES notation for (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid?
The canonical SMILES for (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid is C[Si](C)(C)O[C@H](COC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](CC(=O)O)[C@@H](O)CC=O.
What is the InChIKey of (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid?
The InChIKey is IATNCBGGULOXGQ-FDFHNCONSA-N. The full InChI is InChI=1S/C24H30O7Si/c1-32(2,3)31-22(20(15-23(27)28)21(26)13-14-25)16-30-24(29)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,14,20-22,26H,13,15-16H2,1-3H3,(H,27,28)/t20-,21-,22+/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid?
(3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid has a molecular weight of 458.58 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid is sourced from PubChem (CID 22797231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).