(1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C21H40OSi — CID 174060822

IUPAC(1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCCCCCCC([C@H]1CC[C@H]2C(=O)CCC[C@]12C)C(C)(C)[SiH3]
InChIInChI=1S/C21H40OSi/c1-5-6-7-8-9-11-16(20(2,3)23)17-13-14-18-19(22)12-10-15-21(17,18)4/h16-18H,5-15H2,1-4,23H3/t16?,17-,18+,21-/m1/s1
InChIKeyQBZVMZOMSMISTJ-GKTUAVMOSA-N
MW336.64 g/mol
LogP5.31
Rot. Bonds8

About (1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 174060822) has the molecular formula C21H40OSi and a molecular weight of 336.64 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID174060822
Molecular FormulaC21H40OSi
Molecular Weight336.64 g/mol
Exact Mass336.28
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCCCCCCC([C@H]1CC[C@H]2C(=O)CCC[C@]12C)C(C)(C)[SiH3]
InChIInChI=1S/C21H40OSi/c1-5-6-7-8-9-11-16(20(2,3)23)17-13-14-18-19(22)12-10-15-21(17,18)4/h16-18H,5-15H2,1-4,23H3/t16?,17-,18+,21-/m1/s1
InChIKeyQBZVMZOMSMISTJ-GKTUAVMOSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.64
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 174060822) is (1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCCCCCCC([C@H]1CC[C@H]2C(=O)CCC[C@]12C)C(C)(C)[SiH3].
What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is QBZVMZOMSMISTJ-GKTUAVMOSA-N. The full InChI is InChI=1S/C21H40OSi/c1-5-6-7-8-9-11-16(20(2,3)23)17-13-14-18-19(22)12-10-15-21(17,18)4/h16-18H,5-15H2,1-4,23H3/t16?,17-,18+,21-/m1/s1.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 336.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-7a-methyl-1-(2-methyl-2-silyldecan-3-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 174060822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).