4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one

C27H48O2Si — CID 67670557

IUPAC4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one
SMILESCC[Si](CC)(CC)OC1CCCC2(C)C1CCC2C(C)(C)C=CC(=O)C1(C)CC1C
InChIInChI=1S/C27H48O2Si/c1-9-30(10-2,11-3)29-22-13-12-17-26(7)21(22)14-15-23(26)25(5,6)18-16-24(28)27(8)19-20(27)4/h16,18,20-23H,9-15,17,19H2,1-8H3
InChIKeyXDMNYCUFHSBFGG-UHFFFAOYSA-N
MW432.77 g/mol
LogP7.79
Rot. Bonds9

About 4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one

4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one (PubChem CID 67670557) has the molecular formula C27H48O2Si and a molecular weight of 432.77 g/mol. Its IUPAC name is 4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one
PubChem CID67670557
Molecular FormulaC27H48O2Si
Molecular Weight432.77 g/mol
Exact Mass432.34
IUPAC Name4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one
SMILESCC[Si](CC)(CC)OC1CCCC2(C)C1CCC2C(C)(C)C=CC(=O)C1(C)CC1C
InChIInChI=1S/C27H48O2Si/c1-9-30(10-2,11-3)29-22-13-12-17-26(7)21(22)14-15-23(26)25(5,6)18-16-24(28)27(8)19-20(27)4/h16,18,20-23H,9-15,17,19H2,1-8H3
InChIKeyXDMNYCUFHSBFGG-UHFFFAOYSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.77
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one?
The IUPAC name of 4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one (CID 67670557) is 4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one.
What is the SMILES notation for 4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one?
The canonical SMILES for 4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one is CC[Si](CC)(CC)OC1CCCC2(C)C1CCC2C(C)(C)C=CC(=O)C1(C)CC1C.
What is the InChIKey of 4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one?
The InChIKey is XDMNYCUFHSBFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2Si/c1-9-30(10-2,11-3)29-22-13-12-17-26(7)21(22)14-15-23(26)25(5,6)18-16-24(28)27(8)19-20(27)4/h16,18,20-23H,9-15,17,19H2,1-8H3.
What are the key properties of 4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one?
4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one has a molecular weight of 432.77 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-(1,2-dimethylcyclopropyl)-4-methylpent-2-en-1-one is sourced from PubChem (CID 67670557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).