(1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one

C19H34O3Si — CID 10893132

IUPAC(1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one
SMILESCC(=O)C1CC(C)(C)C[C@]12C(=O)CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3Si/c1-13(20)14-11-18(5,6)12-19(14)15(21)9-10-16(19)22-23(7,8)17(2,3)4/h14,16H,9-12H2,1-8H3/t14?,16-,19-/m1/s1
InChIKeyHPJRKSYHIDURFC-JDQGPONISA-N
MW338.56 g/mol
LogP4.75
Rot. Bonds3

About (1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one

(1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one (PubChem CID 10893132) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is (1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name(1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one
PubChem CID10893132
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name(1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one
SMILESCC(=O)C1CC(C)(C)C[C@]12C(=O)CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3Si/c1-13(20)14-11-18(5,6)12-19(14)15(21)9-10-16(19)22-23(7,8)17(2,3)4/h14,16H,9-12H2,1-8H3/t14?,16-,19-/m1/s1
InChIKeyHPJRKSYHIDURFC-JDQGPONISA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one?
The IUPAC name of (1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one (CID 10893132) is (1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one.
What is the SMILES notation for (1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one?
The canonical SMILES for (1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one is CC(=O)C1CC(C)(C)C[C@]12C(=O)CC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one?
The InChIKey is HPJRKSYHIDURFC-JDQGPONISA-N. The full InChI is InChI=1S/C19H34O3Si/c1-13(20)14-11-18(5,6)12-19(14)15(21)9-10-16(19)22-23(7,8)17(2,3)4/h14,16H,9-12H2,1-8H3/t14?,16-,19-/m1/s1.
What are the key properties of (1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one?
(1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one has a molecular weight of 338.56 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one is sourced from PubChem (CID 10893132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).