2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde

C17H30O2Si — CID 134858433

IUPAC2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde
SMILESCC1(C)[C@@H]2CC(CC=O)=CC[C@@]21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O2Si/c1-15(2,3)20(6,7)19-17-10-8-13(9-11-18)12-14(17)16(17,4)5/h8,11,14H,9-10,12H2,1-7H3/t14-,17+/m0/s1
InChIKeyLQPIQDUDKVSKQW-WMLDXEAASA-N
MW294.51 g/mol
LogP4.71
Rot. Bonds4

About 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde

2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde (PubChem CID 134858433) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde
PubChem CID134858433
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde
SMILESCC1(C)[C@@H]2CC(CC=O)=CC[C@@]21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O2Si/c1-15(2,3)20(6,7)19-17-10-8-13(9-11-18)12-14(17)16(17,4)5/h8,11,14H,9-10,12H2,1-7H3/t14-,17+/m0/s1
InChIKeyLQPIQDUDKVSKQW-WMLDXEAASA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde
CID 11697685
Methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate
CID 101142473
(1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde
CID 135086555
(1R,2R,4R,11S)-4-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
CID 9977603
(1R,2R,4S,11S)-4-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
CID 10068881
lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
CID 10318497
(1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
CID 10318498
2,2,4-Trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-ene-1-carbaldehyde
CID 10571724
3-But-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbaldehyde
CID 10684190
(3AS,3A1R,3B1R,5R)-5-(2-(Tert-butyldimethylsilyloxy)ethyl)-3A-methyl-3,3A,3B1,5,6,7-hexahydro-2H-inden-4(3A1H)-one
CID 10903778
4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 21604591
methyl 2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate
CID 102326087

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde?
The IUPAC name of 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde (CID 134858433) is 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde?
The canonical SMILES for 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde is CC1(C)[C@@H]2CC(CC=O)=CC[C@@]21O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde?
The InChIKey is LQPIQDUDKVSKQW-WMLDXEAASA-N. The full InChI is InChI=1S/C17H30O2Si/c1-15(2,3)20(6,7)19-17-10-8-13(9-11-18)12-14(17)16(17,4)5/h8,11,14H,9-10,12H2,1-7H3/t14-,17+/m0/s1.
What are the key properties of 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde?
2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde has a molecular weight of 294.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde is sourced from PubChem (CID 134858433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).