(1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one

C26H44O2Si — CID 162418274

IUPAC(1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H](C)[C@@H]2C=C(C)C[C@H]3[C@H]4[C@@H](C[C@H](C)C(=O)[C@@]123)C4(C)C
InChIInChI=1S/C26H44O2Si/c1-9-29(10-2,11-3)28-22-15-17(5)19-12-16(4)13-21-23-20(25(23,7)8)14-18(6)24(27)26(19,21)22/h12,17-23H,9-11,13-15H2,1-8H3/t17-,18+,19+,20-,21+,22-,23-,26+/m1/s1
InChIKeyYOSJXZGQYVXZBC-GEBGFRFRSA-N
MW416.72 g/mol
LogP6.87
Rot. Bonds5

About (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one

(1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one (PubChem CID 162418274) has the molecular formula C26H44O2Si and a molecular weight of 416.72 g/mol. Its IUPAC name is (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one.

Molecular Properties

Compound Name(1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one
PubChem CID162418274
Molecular FormulaC26H44O2Si
Molecular Weight416.72 g/mol
Exact Mass416.31
IUPAC Name(1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H](C)[C@@H]2C=C(C)C[C@H]3[C@H]4[C@@H](C[C@H](C)C(=O)[C@@]123)C4(C)C
InChIInChI=1S/C26H44O2Si/c1-9-29(10-2,11-3)28-22-15-17(5)19-12-16(4)13-21-23-20(25(23,7)8)14-18(6)24(27)26(19,21)22/h12,17-23H,9-11,13-15H2,1-8H3/t17-,18+,19+,20-,21+,22-,23-,26+/m1/s1
InChIKeyYOSJXZGQYVXZBC-GEBGFRFRSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 56.87
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'}

Analyze (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one with MolForge

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(1R,2R,4R,5R,9S,10R,12R,14R)-2-hydroxy-4,7,11,11,14-pentamethyltetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one?
The IUPAC name of (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one (CID 162418274) is (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one.
What is the SMILES notation for (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one?
The canonical SMILES for (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one is CC[Si](CC)(CC)O[C@@H]1C[C@@H](C)[C@@H]2C=C(C)C[C@H]3[C@H]4[C@@H](C[C@H](C)C(=O)[C@@]123)C4(C)C.
What is the InChIKey of (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one?
The InChIKey is YOSJXZGQYVXZBC-GEBGFRFRSA-N. The full InChI is InChI=1S/C26H44O2Si/c1-9-29(10-2,11-3)28-22-15-17(5)19-12-16(4)13-21-23-20(25(23,7)8)14-18(6)24(27)26(19,21)22/h12,17-23H,9-11,13-15H2,1-8H3/t17-,18+,19+,20-,21+,22-,23-,26+/m1/s1.
What are the key properties of (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one?
(1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one has a molecular weight of 416.72 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one is sourced from PubChem (CID 162418274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).