(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

C16H28O2Si — CID 100993792

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1(C)CC2CC(=O)C=C2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-15(2,3)19(6,7)18-14-13-9-12(17)8-11(13)10-16(14,4)5/h9,11,14H,8,10H2,1-7H3/t11?,14-/m1/s1
InChIKeyJTCVIKBVMBPMCT-SBXXRYSUSA-N
MW280.48 g/mol
LogP4.32
Rot. Bonds2

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 100993792) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID100993792
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1(C)CC2CC(=O)C=C2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-15(2,3)19(6,7)18-14-13-9-12(17)8-11(13)10-16(14,4)5/h9,11,14H,8,10H2,1-7H3/t11?,14-/m1/s1
InChIKeyJTCVIKBVMBPMCT-SBXXRYSUSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (CID 100993792) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is CC1(C)CC2CC(=O)C=C2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is JTCVIKBVMBPMCT-SBXXRYSUSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-15(2,3)19(6,7)18-14-13-9-12(17)8-11(13)10-16(14,4)5/h9,11,14H,8,10H2,1-7H3/t11?,14-/m1/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 280.48 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 100993792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).