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

C32H42O4Si — CID 11168321

IUPAC(2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one
SMILESC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C32H42O4Si/c1-24(22-35-23-27-16-10-7-11-17-27)30(33)25(2)31(34)26(3)36-37(32(4,5)6,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,24-26,31,34H,22-23H2,1-6H3/t24-,25-,26-,31+/m0/s1
InChIKeyQIQKDLSODKPGKP-WJQRCLFPSA-N
MW518.77 g/mol
LogP5.37
Rot. Bonds12

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

(2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one (PubChem CID 11168321) has the molecular formula C32H42O4Si and a molecular weight of 518.77 g/mol. Its IUPAC name is (2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name(2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one
PubChem CID11168321
Molecular FormulaC32H42O4Si
Molecular Weight518.77 g/mol
Exact Mass518.29
IUPAC Name(2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one
SMILESC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C32H42O4Si/c1-24(22-35-23-27-16-10-7-11-17-27)30(33)25(2)31(34)26(3)36-37(32(4,5)6,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,24-26,31,34H,22-23H2,1-6H3/t24-,25-,26-,31+/m0/s1
InChIKeyQIQKDLSODKPGKP-WJQRCLFPSA-N
XLogP5.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 55.37
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

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
ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate
CID 10530833
(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
(2S,4R,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one
CID 11352887
(1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one
CID 11422809
(2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one
CID 11432582
(2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one
CID 11597594
(2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione
CID 11600222
(4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one
CID 11767630
(2S,4R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one
CID 12169972

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one?
The IUPAC name of (2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one (CID 11168321) is (2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one.
What is the SMILES notation for (2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one?
The canonical SMILES for (2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one is C[C@H](O[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,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one?
The InChIKey is QIQKDLSODKPGKP-WJQRCLFPSA-N. The full InChI is InChI=1S/C32H42O4Si/c1-24(22-35-23-27-16-10-7-11-17-27)30(33)25(2)31(34)26(3)36-37(32(4,5)6,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,24-26,31,34H,22-23H2,1-6H3/t24-,25-,26-,31+/m0/s1.
What are the key properties of (2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one?
(2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one has a molecular weight of 518.77 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one is sourced from PubChem (CID 11168321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).