[(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone

C36H38O7Si — CID 18661193

IUPAC[(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone
SMILESCO[C@@H]1O[C@H](C(O)[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C36H38O7Si/c1-34(2,3)44(27-21-13-7-14-22-27,28-23-15-8-16-24-28)32(39)31-35(40,29(37)25-17-9-5-10-18-25)36(41,33(42-4)43-31)30(38)26-19-11-6-12-20-26/h5-24,31-33,39-41H,1-4H3/t31-,32?,33-,35-,36+/m1/s1
InChIKeyDWORTJMGCVYPHF-CNUHRDLISA-N
MW610.78 g/mol
LogP3.55
Rot. Bonds9

About [(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone

[(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone (PubChem CID 18661193) has the molecular formula C36H38O7Si and a molecular weight of 610.78 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone
PubChem CID18661193
Molecular FormulaC36H38O7Si
Molecular Weight610.78 g/mol
Exact Mass610.24
IUPAC Name[(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone
SMILESCO[C@@H]1O[C@H](C(O)[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C36H38O7Si/c1-34(2,3)44(27-21-13-7-14-22-27,28-23-15-8-16-24-28)32(39)31-35(40,29(37)25-17-9-5-10-18-25)36(41,33(42-4)43-31)30(38)26-19-11-6-12-20-26/h5-24,31-33,39-41H,1-4H3/t31-,32?,33-,35-,36+/m1/s1
InChIKeyDWORTJMGCVYPHF-CNUHRDLISA-N
XLogP3.55
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.78
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone
CID 87703924
[tert-butyl(diphenyl)silyl]methanediol
CID 166018796
[(5R,6S,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[tert-butyl(diphenyl)silyl]methanol
CID 175402820
8-[tert-butyl(diphenyl)silyl]-4,6,8-trihydroxy-2,2-dimethyloctan-3-one
CID 69304890
N-[(2S,3S,4S,6R)-3-benzoyl-3-hydroxy-6-methoxy-2,4-dimethyloxan-4-yl]benzamide
CID 163053730
tert-butyl-(2-methoxy-1-trimethylsilylethyl)-diphenylsilane
CID 67804101
1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate
CID 138108810
benzoic acid;tert-butyl-hydroxy-dimethylsilane
CID 71403721
[3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate
CID 174145918
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
[tert-butyl(diphenyl)silyl]-(2-methylphenyl)methanol
CID 164686352
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone?
The IUPAC name of [(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone (CID 18661193) is [(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone is CO[C@@H]1O[C@H](C(O)[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone?
The InChIKey is DWORTJMGCVYPHF-CNUHRDLISA-N. The full InChI is InChI=1S/C36H38O7Si/c1-34(2,3)44(27-21-13-7-14-22-27,28-23-15-8-16-24-28)32(39)31-35(40,29(37)25-17-9-5-10-18-25)36(41,33(42-4)43-31)30(38)26-19-11-6-12-20-26/h5-24,31-33,39-41H,1-4H3/t31-,32?,33-,35-,36+/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone?
[(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone has a molecular weight of 610.78 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-4-benzoyl-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-3,4-dihydroxy-5-methoxyoxolan-3-yl]-phenylmethanone is sourced from PubChem (CID 18661193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).