(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one

C19H34O3Si — CID 11089060

IUPAC(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one
SMILESCC(=O)C[C@]12C(=O)C[C@@]1(C)CC(C)(C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3Si/c1-13(20)10-19-14(21)11-18(19,7)12-17(5,6)15(19)22-23(8,9)16(2,3)4/h15H,10-12H2,1-9H3/t15-,18+,19-/m1/s1
InChIKeyYJXHIGAIZCBSOA-AYOQOUSVSA-N
MW338.56 g/mol
LogP4.75
Rot. Bonds4

About (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one

(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one (PubChem CID 11089060) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one
PubChem CID11089060
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one
SMILESCC(=O)C[C@]12C(=O)C[C@@]1(C)CC(C)(C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3Si/c1-13(20)10-19-14(21)11-18(19,7)12-17(5,6)15(19)22-23(8,9)16(2,3)4/h15H,10-12H2,1-9H3/t15-,18+,19-/m1/s1
InChIKeyYJXHIGAIZCBSOA-AYOQOUSVSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one (CID 11089060) is (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one is CC(=O)C[C@]12C(=O)C[C@@]1(C)CC(C)(C)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one?
The InChIKey is YJXHIGAIZCBSOA-AYOQOUSVSA-N. The full InChI is InChI=1S/C19H34O3Si/c1-13(20)10-19-14(21)11-18(19,7)12-17(5,6)15(19)22-23(8,9)16(2,3)4/h15H,10-12H2,1-9H3/t15-,18+,19-/m1/s1.
What are the key properties of (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one?
(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one has a molecular weight of 338.56 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-5-(2-oxopropyl)bicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 11089060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).