(2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one

C33H44O4Si — CID 102198237

IUPAC(2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one
SMILESC[C@@H](COCc1ccccc1)C(=O)C(C)(C)[C@@H](O)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H44O4Si/c1-25(23-36-24-27-17-11-8-12-18-27)30(34)33(6,7)31(35)26(2)37-38(32(3,4)5,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h8-22,25-26,31,35H,23-24H2,1-7H3/t25-,26+,31-/m0/s1
InChIKeyJYOMOAXJFQUGKV-HEHLMWRFSA-N
MW532.80 g/mol
LogP5.76
Rot. Bonds12

About (2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one

(2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one (PubChem CID 102198237) has the molecular formula C33H44O4Si and a molecular weight of 532.80 g/mol. Its IUPAC name is (2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name(2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one
PubChem CID102198237
Molecular FormulaC33H44O4Si
Molecular Weight532.80 g/mol
Exact Mass532.30
IUPAC Name(2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one
SMILESC[C@@H](COCc1ccccc1)C(=O)C(C)(C)[C@@H](O)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H44O4Si/c1-25(23-36-24-27-17-11-8-12-18-27)30(34)33(6,7)31(35)26(2)37-38(32(3,4)5,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h8-22,25-26,31,35H,23-24H2,1-7H3/t25-,26+,31-/m0/s1
InChIKeyJYOMOAXJFQUGKV-HEHLMWRFSA-N
XLogP5.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.80
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 134943635
CID 134943635
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CID 10962922
CID 10962922
CID 11168321
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CID 11318788
CID 11318788
CID 11352887
CID 11352887
CID 11432582
CID 11432582
CID 11600222
CID 11600222
CID 11767630
CID 11767630
CID 12169972
CID 12169972
CID 15700106
CID 15700106
CID 16006966
CID 16006966

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one?
The IUPAC name of (2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one (CID 102198237) is (2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one.
What is the SMILES notation for (2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one?
The canonical SMILES for (2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one is C[C@@H](COCc1ccccc1)C(=O)C(C)(C)[C@@H](O)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one?
The InChIKey is JYOMOAXJFQUGKV-HEHLMWRFSA-N. The full InChI is InChI=1S/C33H44O4Si/c1-25(23-36-24-27-17-11-8-12-18-27)30(34)33(6,7)31(35)26(2)37-38(32(3,4)5,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h8-22,25-26,31,35H,23-24H2,1-7H3/t25-,26+,31-/m0/s1.
What are the key properties of (2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one?
(2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one has a molecular weight of 532.80 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one is sourced from PubChem (CID 102198237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).