9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one

C21H32O3Si — CID 162269417

IUPAC9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one
SMILESCC12CCCC1=C1OC(=O)C3CC(O[Si](C)(C)C)=CCC3(C)C1CC2
InChIInChI=1S/C21H32O3Si/c1-20-10-6-7-15(20)18-16(9-11-20)21(2)12-8-14(24-25(3,4)5)13-17(21)19(22)23-18/h8,16-17H,6-7,9-13H2,1-5H3
InChIKeyZCLNFILXWSLYTD-UHFFFAOYSA-N
MW360.57 g/mol
LogP5.55
Rot. Bonds2

About 9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one

9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one (PubChem CID 162269417) has the molecular formula C21H32O3Si and a molecular weight of 360.57 g/mol. Its IUPAC name is 9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one.

Molecular Properties

Compound Name9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one
PubChem CID162269417
Molecular FormulaC21H32O3Si
Molecular Weight360.57 g/mol
Exact Mass360.21
IUPAC Name9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one
SMILESCC12CCCC1=C1OC(=O)C3CC(O[Si](C)(C)C)=CCC3(C)C1CC2
InChIInChI=1S/C21H32O3Si/c1-20-10-6-7-15(20)18-16(9-11-20)21(2)12-8-14(24-25(3,4)5)13-17(21)19(22)23-18/h8,16-17H,6-7,9-13H2,1-5H3
InChIKeyZCLNFILXWSLYTD-UHFFFAOYSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one?
The IUPAC name of 9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one (CID 162269417) is 9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one.
What is the SMILES notation for 9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one?
The canonical SMILES for 9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one is CC12CCCC1=C1OC(=O)C3CC(O[Si](C)(C)C)=CCC3(C)C1CC2.
What is the InChIKey of 9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one?
The InChIKey is ZCLNFILXWSLYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3Si/c1-20-10-6-7-15(20)18-16(9-11-20)21(2)12-8-14(24-25(3,4)5)13-17(21)19(22)23-18/h8,16-17H,6-7,9-13H2,1-5H3.
What are the key properties of 9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one?
9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one has a molecular weight of 360.57 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one is sourced from PubChem (CID 162269417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).