(2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one

C17H29BrO3Si — CID 139091540

IUPAC(2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one
SMILESC[C@@H]1CCCC[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C=C1Br
InChIInChI=1S/C17H29BrO3Si/c1-12-9-7-8-10-17(12,15-13(18)11-14(19)20-15)21-22(5,6)16(2,3)4/h11-12,15H,7-10H2,1-6H3/t12-,15+,17+/m1/s1
InChIKeyJZMWRPMFFHMZLV-PVUWLOKVSA-N
MW389.41 g/mol
LogP5.16
Rot. Bonds3

About (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one

(2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one (PubChem CID 139091540) has the molecular formula C17H29BrO3Si and a molecular weight of 389.41 g/mol. Its IUPAC name is (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one
PubChem CID139091540
Molecular FormulaC17H29BrO3Si
Molecular Weight389.41 g/mol
Exact Mass388.11
IUPAC Name(2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one
SMILESC[C@@H]1CCCC[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C=C1Br
InChIInChI=1S/C17H29BrO3Si/c1-12-9-7-8-10-17(12,15-13(18)11-14(19)20-15)21-22(5,6)16(2,3)4/h11-12,15H,7-10H2,1-6H3/t12-,15+,17+/m1/s1
InChIKeyJZMWRPMFFHMZLV-PVUWLOKVSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopentyl]-4-methyl-2H-furan-5-one
CID 102254221
1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexan-1-ol
CID 67592724
methyl (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]heptane-6-carboxylate
CID 134918792
tert-butyl-dimethyl-(7-oxabicyclo[4.1.0]heptan-1-yloxy)silane
CID 102386072
2-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexan-1-one
CID 67592134
[7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone
CID 101428155
(1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one
CID 11774576
tert-butyl-[[(1S,6S,7S)-7-deuterio-1-bicyclo[4.1.0]heptanyl]oxy]-dimethylsilane
CID 10846938
methyl (1S,7R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]non-8-ene-8-carboxylate
CID 102465254
(3E,6S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 134831896
(1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one
CID 15737219
(4S)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 10708674

Frequently Asked Questions

What is the IUPAC name of (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one?
The IUPAC name of (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one (CID 139091540) is (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one?
The canonical SMILES for (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one is C[C@@H]1CCCC[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C=C1Br.
What is the InChIKey of (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one?
The InChIKey is JZMWRPMFFHMZLV-PVUWLOKVSA-N. The full InChI is InChI=1S/C17H29BrO3Si/c1-12-9-7-8-10-17(12,15-13(18)11-14(19)20-15)21-22(5,6)16(2,3)4/h11-12,15H,7-10H2,1-6H3/t12-,15+,17+/m1/s1.
What are the key properties of (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one?
(2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one has a molecular weight of 389.41 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one is sourced from PubChem (CID 139091540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).