1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one

C26H46O2Si — CID 134879361

IUPAC1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one
SMILESCCC(=O)[C@@]1(C)[C@@H]2[C@@H](/C(C)=C/[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C(C)=C[C@@]21C
InChIInChI=1S/C26H46O2Si/c1-13-20(28-29(11,12)24(6,7)8)17(3)15-18(4)22-19(5)16-25(9)23(22)26(25,10)21(27)14-2/h15-17,20,22-23H,13-14H2,1-12H3/b18-15+/t17-,20-,22+,23-,25+,26+/m1/s1
InChIKeySXSCMUUWNVONKV-JRRNGJFPSA-N
MW418.74 g/mol
LogP7.57
Rot. Bonds8

About 1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one

1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one (PubChem CID 134879361) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is 1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one
PubChem CID134879361
Molecular FormulaC26H46O2Si
Molecular Weight418.74 g/mol
Exact Mass418.33
IUPAC Name1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one
SMILESCCC(=O)[C@@]1(C)[C@@H]2[C@@H](/C(C)=C/[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C(C)=C[C@@]21C
InChIInChI=1S/C26H46O2Si/c1-13-20(28-29(11,12)24(6,7)8)17(3)15-18(4)22-19(5)16-25(9)23(22)26(25,10)21(27)14-2/h15-17,20,22-23H,13-14H2,1-12H3/b18-15+/t17-,20-,22+,23-,25+,26+/m1/s1
InChIKeySXSCMUUWNVONKV-JRRNGJFPSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(5S,6S,9S,10S)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 44516379
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
(2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one
CID 57047876
Butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one
CID 158769403
(3aS,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylspiro[1,2,3,3a-tetrahydroindene-5,1'-cyclopropane]-4-one
CID 10903308
trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one
CID 11078283
4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 21604591

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one?
The IUPAC name of 1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one (CID 134879361) is 1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one.
What is the SMILES notation for 1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one?
The canonical SMILES for 1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one is CCC(=O)[C@@]1(C)[C@@H]2[C@@H](/C(C)=C/[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C(C)=C[C@@]21C.
What is the InChIKey of 1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one?
The InChIKey is SXSCMUUWNVONKV-JRRNGJFPSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-13-20(28-29(11,12)24(6,7)8)17(3)15-18(4)22-19(5)16-25(9)23(22)26(25,10)21(27)14-2/h15-17,20,22-23H,13-14H2,1-12H3/b18-15+/t17-,20-,22+,23-,25+,26+/m1/s1.
What are the key properties of 1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one?
1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one has a molecular weight of 418.74 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one is sourced from PubChem (CID 134879361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).