[(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate

C18H35BrO4Si — CID 16754072

IUPAC[(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate
SMILESCC[C@@H](OC(=O)C(C)Br)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C18H35BrO4Si/c1-10-15(22-17(21)14(4)19)13(3)16(12(2)11-20)23-24(8,9)18(5,6)7/h11-16H,10H2,1-9H3/t12-,13+,14?,15-,16+/m1/s1
InChIKeyRFDDSPLWVNVEPG-FVPDABNVSA-N
MW423.46 g/mol
LogP4.95
Rot. Bonds9

About [(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate

[(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate (PubChem CID 16754072) has the molecular formula C18H35BrO4Si and a molecular weight of 423.46 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate
PubChem CID16754072
Molecular FormulaC18H35BrO4Si
Molecular Weight423.46 g/mol
Exact Mass422.15
IUPAC Name[(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate
SMILESCC[C@@H](OC(=O)C(C)Br)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C18H35BrO4Si/c1-10-15(22-17(21)14(4)19)13(3)16(12(2)11-20)23-24(8,9)18(5,6)7/h11-16H,10H2,1-9H3/t12-,13+,14?,15-,16+/m1/s1
InChIKeyRFDDSPLWVNVEPG-FVPDABNVSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate?
The IUPAC name of [(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate (CID 16754072) is [(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate.
What is the SMILES notation for [(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate?
The canonical SMILES for [(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate is CC[C@@H](OC(=O)C(C)Br)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O.
What is the InChIKey of [(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate?
The InChIKey is RFDDSPLWVNVEPG-FVPDABNVSA-N. The full InChI is InChI=1S/C18H35BrO4Si/c1-10-15(22-17(21)14(4)19)13(3)16(12(2)11-20)23-24(8,9)18(5,6)7/h11-16H,10H2,1-9H3/t12-,13+,14?,15-,16+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate?
[(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate has a molecular weight of 423.46 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate is sourced from PubChem (CID 16754072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).