(1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one

C33H65NO5Si4 — CID 46217791

IUPAC(1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one
SMILESCC[Si](CC)(CC)[Si](O[C@@H](CC(=O)C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C)([Si](CC)(CC)CC)[Si](CC)(CC)CC
InChIInChI=1S/C33H65NO5Si4/c1-13-40(14-2,15-3)43(41(16-4,17-5)18-6,42(19-7,20-8)21-9)39-32(33(10,11)12)27-30(35)26-31(36)28-22-24-29(25-23-28)34(37)38/h22-25,31-32,36H,13-21,26-27H2,1-12H3/t31-,32+/m1/s1
InChIKeyMMFHCZMHBHONEE-ZWXJPIIXSA-N
MW668.23 g/mol
LogP10.11
Rot. Bonds20

About (1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one

(1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one (PubChem CID 46217791) has the molecular formula C33H65NO5Si4 and a molecular weight of 668.23 g/mol. Its IUPAC name is (1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one.

Molecular Properties

Compound Name(1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one
PubChem CID46217791
Molecular FormulaC33H65NO5Si4
Molecular Weight668.23 g/mol
Exact Mass667.39
IUPAC Name(1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one
SMILESCC[Si](CC)(CC)[Si](O[C@@H](CC(=O)C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C)([Si](CC)(CC)CC)[Si](CC)(CC)CC
InChIInChI=1S/C33H65NO5Si4/c1-13-40(14-2,15-3)43(41(16-4,17-5)18-6,42(19-7,20-8)21-9)39-32(33(10,11)12)27-30(35)26-31(36)28-22-24-29(25-23-28)34(37)38/h22-25,31-32,36H,13-21,26-27H2,1-12H3/t31-,32+/m1/s1
InChIKeyMMFHCZMHBHONEE-ZWXJPIIXSA-N
XLogP10.11
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.23
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one
CID 143780931
4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
CID 11402179
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol
CID 125476357
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 115345025
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one?
The IUPAC name of (1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one (CID 46217791) is (1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one.
What is the SMILES notation for (1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one?
The canonical SMILES for (1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one is CC[Si](CC)(CC)[Si](O[C@@H](CC(=O)C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C)([Si](CC)(CC)CC)[Si](CC)(CC)CC.
What is the InChIKey of (1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one?
The InChIKey is MMFHCZMHBHONEE-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H65NO5Si4/c1-13-40(14-2,15-3)43(41(16-4,17-5)18-6,42(19-7,20-8)21-9)39-32(33(10,11)12)27-30(35)26-31(36)28-22-24-29(25-23-28)34(37)38/h22-25,31-32,36H,13-21,26-27H2,1-12H3/t31-,32+/m1/s1.
What are the key properties of (1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one?
(1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one has a molecular weight of 668.23 g/mol, XLogP of 10.11, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one is sourced from PubChem (CID 46217791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).