(1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one

C17H30O2Si — CID 53243684

IUPAC(1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2C[C@H]2[C@]2(C)CC(=O)CC[C@@H]12
InChIInChI=1S/C17H30O2Si/c1-16(2,3)20(5,6)19-15-12-9-14(12)17(4)10-11(18)7-8-13(15)17/h12-15H,7-10H2,1-6H3/t12-,13-,14+,15-,17+/m0/s1
InChIKeyUDAKTMXFDARQFD-KSXIZUIISA-N
MW294.51 g/mol
LogP4.40
Rot. Bonds2

About (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one

(1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one (PubChem CID 53243684) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one.

Molecular Properties

Compound Name(1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one
PubChem CID53243684
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2C[C@H]2[C@]2(C)CC(=O)CC[C@@H]12
InChIInChI=1S/C17H30O2Si/c1-16(2,3)20(5,6)19-15-12-9-14(12)17(4)10-11(18)7-8-13(15)17/h12-15H,7-10H2,1-6H3/t12-,13-,14+,15-,17+/m0/s1
InChIKeyUDAKTMXFDARQFD-KSXIZUIISA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one?
The IUPAC name of (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one (CID 53243684) is (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one.
What is the SMILES notation for (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one?
The canonical SMILES for (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2C[C@H]2[C@]2(C)CC(=O)CC[C@@H]12.
What is the InChIKey of (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one?
The InChIKey is UDAKTMXFDARQFD-KSXIZUIISA-N. The full InChI is InChI=1S/C17H30O2Si/c1-16(2,3)20(5,6)19-15-12-9-14(12)17(4)10-11(18)7-8-13(15)17/h12-15H,7-10H2,1-6H3/t12-,13-,14+,15-,17+/m0/s1.
What are the key properties of (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one?
(1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one has a molecular weight of 294.51 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]inden-3-one is sourced from PubChem (CID 53243684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).