(3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C17H32O2Si — CID 56958737

IUPAC(3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CCC(=O)[C@]21C
InChIInChI=1S/C17H32O2Si/c1-12-10-14(19-20(6,7)16(2,3)4)11-13-8-9-15(18)17(12,13)5/h12-14H,8-11H2,1-7H3/t12-,13-,14+,17+/m1/s1
InChIKeyNUKBHSXQABPQNS-WVZRYYJFSA-N
MW296.53 g/mol
LogP4.79
Rot. Bonds2

About (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

(3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 56958737) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID56958737
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CCC(=O)[C@]21C
InChIInChI=1S/C17H32O2Si/c1-12-10-14(19-20(6,7)16(2,3)4)11-13-8-9-15(18)17(12,13)5/h12-14H,8-11H2,1-7H3/t12-,13-,14+,17+/m1/s1
InChIKeyNUKBHSXQABPQNS-WVZRYYJFSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 56958737) is (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CCC(=O)[C@]21C.
What is the InChIKey of (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is NUKBHSXQABPQNS-WVZRYYJFSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-12-10-14(19-20(6,7)16(2,3)4)11-13-8-9-15(18)17(12,13)5/h12-14H,8-11H2,1-7H3/t12-,13-,14+,17+/m1/s1.
What are the key properties of (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
(3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 296.53 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 56958737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).