(2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one

C33H44O4Si — CID 11432582

IUPAC(2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one
SMILESC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C33H44O4Si/c1-25(22-36-24-28-16-10-7-11-17-28)31(34)27(3)32(35)26(2)23-37-38(33(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,25-27,32,35H,22-24H2,1-6H3/t25-,26+,27-,32-/m0/s1
InChIKeyOYPCFQUZGRWYTC-XTQYNZLPSA-N
MW532.80 g/mol
LogP5.62
Rot. Bonds13

About (2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one

(2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one (PubChem CID 11432582) has the molecular formula C33H44O4Si and a molecular weight of 532.80 g/mol. Its IUPAC name is (2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name(2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one
PubChem CID11432582
Molecular FormulaC33H44O4Si
Molecular Weight532.80 g/mol
Exact Mass532.30
IUPAC Name(2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one
SMILESC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C33H44O4Si/c1-25(22-36-24-28-16-10-7-11-17-28)31(34)27(3)32(35)26(2)23-37-38(33(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,25-27,32,35H,22-24H2,1-6H3/t25-,26+,27-,32-/m0/s1
InChIKeyOYPCFQUZGRWYTC-XTQYNZLPSA-N
XLogP5.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.80
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 11342644
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-5-phenylmethoxypentanoic acid
CID 134943635
benzyl (2S*,3R*)-5-(tert-butyldiphenylsilanyloxy)-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate
CID 66838983
benzyl (2S*,3S*)-5-(tert-butyldiphenylsilanyloxy)-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate
CID 66839318
Benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate
CID 77194953
(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-2-fluoro-5-hydroxy-3-phenylmethoxy-4-sulfanylpentan-1-one
CID 152157441
(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 10053900
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanal
CID 10674193
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid
CID 10840693
(4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-phenylmethoxypentan-2-one
CID 10906690
(2S,3S,4R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,6-tetramethyl-1-phenylmethoxynonan-5-one
CID 10962922

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one?
The IUPAC name of (2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one (CID 11432582) is (2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one.
What is the SMILES notation for (2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one?
The canonical SMILES for (2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one is C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one?
The InChIKey is OYPCFQUZGRWYTC-XTQYNZLPSA-N. The full InChI is InChI=1S/C33H44O4Si/c1-25(22-36-24-28-16-10-7-11-17-28)31(34)27(3)32(35)26(2)23-37-38(33(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,25-27,32,35H,22-24H2,1-6H3/t25-,26+,27-,32-/m0/s1.
What are the key properties of (2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one?
(2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one has a molecular weight of 532.80 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one is sourced from PubChem (CID 11432582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).