(4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one

C30H38O4Si — CID 23635461

IUPAC(4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one
SMILESC[C@H](COCc1ccccc1)[C@@H](O)CC(=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H38O4Si/c1-24(21-33-22-25-14-8-5-9-15-25)29(32)20-26(31)23-34-35(30(2,3)4,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,24,29,32H,20-23H2,1-4H3/t24-,29+/m1/s1
InChIKeyTZVXXIDQGQEVSJ-GIGWZHCTSA-N
MW490.72 g/mol
LogP4.74
Rot. Bonds12

About (4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one

(4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one (PubChem CID 23635461) has the molecular formula C30H38O4Si and a molecular weight of 490.72 g/mol. Its IUPAC name is (4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one
PubChem CID23635461
Molecular FormulaC30H38O4Si
Molecular Weight490.72 g/mol
Exact Mass490.25
IUPAC Name(4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one
SMILESC[C@H](COCc1ccccc1)[C@@H](O)CC(=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H38O4Si/c1-24(21-33-22-25-14-8-5-9-15-25)29(32)20-26(31)23-34-35(30(2,3)4,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,24,29,32H,20-23H2,1-4H3/t24-,29+/m1/s1
InChIKeyTZVXXIDQGQEVSJ-GIGWZHCTSA-N
XLogP4.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.72
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one?
The IUPAC name of (4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one (CID 23635461) is (4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one.
What is the SMILES notation for (4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one?
The canonical SMILES for (4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one is C[C@H](COCc1ccccc1)[C@@H](O)CC(=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one?
The InChIKey is TZVXXIDQGQEVSJ-GIGWZHCTSA-N. The full InChI is InChI=1S/C30H38O4Si/c1-24(21-33-22-25-14-8-5-9-15-25)29(32)20-26(31)23-34-35(30(2,3)4,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,24,29,32H,20-23H2,1-4H3/t24-,29+/m1/s1.
What are the key properties of (4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one?
(4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one has a molecular weight of 490.72 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one is sourced from PubChem (CID 23635461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).