(2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one

C31H40O4Si — CID 102309188

IUPAC(2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one
SMILESC[C@@H](OCc1ccccc1)C(=O)C[C@@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H40O4Si/c1-24(29(32)21-30(33)25(2)34-23-26-15-9-6-10-16-26)22-35-36(31(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,29,32H,21-23H2,1-5H3/t24-,25+,29+/m0/s1
InChIKeyHSPSKSWZTLBFOA-BOCWGRARSA-N
MW504.74 g/mol
LogP5.12
Rot. Bonds12

About (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one

(2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one (PubChem CID 102309188) has the molecular formula C31H40O4Si and a molecular weight of 504.74 g/mol. Its IUPAC name is (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name(2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one
PubChem CID102309188
Molecular FormulaC31H40O4Si
Molecular Weight504.74 g/mol
Exact Mass504.27
IUPAC Name(2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one
SMILESC[C@@H](OCc1ccccc1)C(=O)C[C@@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H40O4Si/c1-24(29(32)21-30(33)25(2)34-23-26-15-9-6-10-16-26)22-35-36(31(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,29,32H,21-23H2,1-5H3/t24-,25+,29+/m0/s1
InChIKeyHSPSKSWZTLBFOA-BOCWGRARSA-N
XLogP5.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one 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 (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one?
The IUPAC name of (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one (CID 102309188) is (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one.
What is the SMILES notation for (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one?
The canonical SMILES for (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one is C[C@@H](OCc1ccccc1)C(=O)C[C@@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one?
The InChIKey is HSPSKSWZTLBFOA-BOCWGRARSA-N. The full InChI is InChI=1S/C31H40O4Si/c1-24(29(32)21-30(33)25(2)34-23-26-15-9-6-10-16-26)22-35-36(31(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,29,32H,21-23H2,1-5H3/t24-,25+,29+/m0/s1.
What are the key properties of (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one?
(2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one has a molecular weight of 504.74 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one is sourced from PubChem (CID 102309188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).