(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one

C18H34O2Si — CID 10358068

IUPAC(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one
SMILESCC1(C)[C@H]2C(=O)C[C@]1(C)CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O2Si/c1-16(2,3)21(7,8)20-14-10-9-11-18(6)12-13(19)15(14)17(18,4)5/h14-15H,9-12H2,1-8H3/t14-,15+,18+/m1/s1
InChIKeyHXHGOJITKJFDSE-VKJFTORMSA-N
MW310.55 g/mol
LogP5.18
Rot. Bonds2

About (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one (PubChem CID 10358068) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one
PubChem CID10358068
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one
SMILESCC1(C)[C@H]2C(=O)C[C@]1(C)CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O2Si/c1-16(2,3)21(7,8)20-14-10-9-11-18(6)12-13(19)15(14)17(18,4)5/h14-15H,9-12H2,1-8H3/t14-,15+,18+/m1/s1
InChIKeyHXHGOJITKJFDSE-VKJFTORMSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.18
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 (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one?
The IUPAC name of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one (CID 10358068) is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one.
What is the SMILES notation for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one?
The canonical SMILES for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one is CC1(C)[C@H]2C(=O)C[C@]1(C)CCC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one?
The InChIKey is HXHGOJITKJFDSE-VKJFTORMSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-16(2,3)21(7,8)20-14-10-9-11-18(6)12-13(19)15(14)17(18,4)5/h14-15H,9-12H2,1-8H3/t14-,15+,18+/m1/s1.
What are the key properties of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one?
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one has a molecular weight of 310.55 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one is sourced from PubChem (CID 10358068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).