[(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate

C23H42O4Si — CID 10993295

IUPAC[(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(=O)CCC[C@]2(C)[C@H]1[C@@H](C)CCCC(C)(C)O[Si](C)(C)C
InChIInChI=1S/C23H42O4Si/c1-16(11-9-13-22(3,4)27-28(6,7)8)21-20(26-17(2)24)15-18-19(25)12-10-14-23(18,21)5/h16,18,20-21H,9-15H2,1-8H3/t16-,18-,20+,21-,23-/m0/s1
InChIKeyMBTFCKRGWMDQIF-UTMPCQRGSA-N
MW410.67 g/mol
LogP5.75
Rot. Bonds8

About [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate

[(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate (PubChem CID 10993295) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate
PubChem CID10993295
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name[(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(=O)CCC[C@]2(C)[C@H]1[C@@H](C)CCCC(C)(C)O[Si](C)(C)C
InChIInChI=1S/C23H42O4Si/c1-16(11-9-13-22(3,4)27-28(6,7)8)21-20(26-17(2)24)15-18-19(25)12-10-14-23(18,21)5/h16,18,20-21H,9-15H2,1-8H3/t16-,18-,20+,21-,23-/m0/s1
InChIKeyMBTFCKRGWMDQIF-UTMPCQRGSA-N
XLogP5.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate (CID 10993295) is [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(=O)CCC[C@]2(C)[C@H]1[C@@H](C)CCCC(C)(C)O[Si](C)(C)C.
What is the InChIKey of [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate?
The InChIKey is MBTFCKRGWMDQIF-UTMPCQRGSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-16(11-9-13-22(3,4)27-28(6,7)8)21-20(26-17(2)24)15-18-19(25)12-10-14-23(18,21)5/h16,18,20-21H,9-15H2,1-8H3/t16-,18-,20+,21-,23-/m0/s1.
What are the key properties of [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate?
[(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate has a molecular weight of 410.67 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 10993295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).