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

C20H36O4Si — CID 18666359

IUPAC[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate
SMILESC[C@H](COC(=O)C(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C20H36O4Si/c1-14(13-23-18(22)19(2,3)24-25(5,6)7)15-10-11-16-17(21)9-8-12-20(15,16)4/h14-16H,8-13H2,1-7H3/t14-,15-,16+,20-/m1/s1
InChIKeyNCEFBKXWHOSZJR-IHSNIMORSA-N
MW368.59 g/mol
LogP4.58
Rot. Bonds6

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

[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate (PubChem CID 18666359) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate.

Molecular Properties

Compound Name[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate
PubChem CID18666359
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Name[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate
SMILESC[C@H](COC(=O)C(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C20H36O4Si/c1-14(13-23-18(22)19(2,3)24-25(5,6)7)15-10-11-16-17(21)9-8-12-20(15,16)4/h14-16H,8-13H2,1-7H3/t14-,15-,16+,20-/m1/s1
InChIKeyNCEFBKXWHOSZJR-IHSNIMORSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate?
The IUPAC name of [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate (CID 18666359) is [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate.
What is the SMILES notation for [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate?
The canonical SMILES for [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate is C[C@H](COC(=O)C(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate?
The InChIKey is NCEFBKXWHOSZJR-IHSNIMORSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-14(13-23-18(22)19(2,3)24-25(5,6)7)15-10-11-16-17(21)9-8-12-20(15,16)4/h14-16H,8-13H2,1-7H3/t14-,15-,16+,20-/m1/s1.
What are the key properties of [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate?
[(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate has a molecular weight of 368.59 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-methyl-2-trimethylsilyloxypropanoate is sourced from PubChem (CID 18666359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).