(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one

C26H48O2Si — CID 11101878

IUPAC(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCCC(=O)C(C)(C)C)=CC[C@@H]12
InChIInChI=1S/C26H48O2Si/c1-9-29(10-2,11-3)28-23-15-13-19-26(8)21(17-18-22(23)26)20(4)14-12-16-24(27)25(5,6)7/h17,20,22-23H,9-16,18-19H2,1-8H3/t20-,22+,23+,26-/m1/s1
InChIKeyCIZKVTWVQSWWOI-NANGSVCXSA-N
MW420.75 g/mol
LogP7.93
Rot. Bonds10

About (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one

(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one (PubChem CID 11101878) has the molecular formula C26H48O2Si and a molecular weight of 420.75 g/mol. Its IUPAC name is (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one.

Molecular Properties

Compound Name(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one
PubChem CID11101878
Molecular FormulaC26H48O2Si
Molecular Weight420.75 g/mol
Exact Mass420.34
IUPAC Name(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCCC(=O)C(C)(C)C)=CC[C@@H]12
InChIInChI=1S/C26H48O2Si/c1-9-29(10-2,11-3)28-23-15-13-19-26(8)21(17-18-22(23)26)20(4)14-12-16-24(27)25(5,6)7/h17,20,22-23H,9-16,18-19H2,1-8H3/t20-,22+,23+,26-/m1/s1
InChIKeyCIZKVTWVQSWWOI-NANGSVCXSA-N
XLogP7.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.75
LogP ≤ 57.93
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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Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one?
The IUPAC name of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one (CID 11101878) is (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one.
What is the SMILES notation for (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one?
The canonical SMILES for (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCCC(=O)C(C)(C)C)=CC[C@@H]12.
What is the InChIKey of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one?
The InChIKey is CIZKVTWVQSWWOI-NANGSVCXSA-N. The full InChI is InChI=1S/C26H48O2Si/c1-9-29(10-2,11-3)28-23-15-13-19-26(8)21(17-18-22(23)26)20(4)14-12-16-24(27)25(5,6)7/h17,20,22-23H,9-16,18-19H2,1-8H3/t20-,22+,23+,26-/m1/s1.
What are the key properties of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one?
(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one has a molecular weight of 420.75 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2,2-dimethyloctan-3-one is sourced from PubChem (CID 11101878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).