(3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

C16H28O2Si — CID 22852583

IUPAC(3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OCCC1=C[C@@H]2CC(=O)C[C@@H]2C1
InChIInChI=1S/C16H28O2Si/c1-16(2,3)19(4,5)18-7-6-12-8-13-10-15(17)11-14(13)9-12/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14+/m1/s1
InChIKeyKVLNLSKNHFUVIR-KGLIPLIRSA-N
MW280.48 g/mol
LogP4.32
Rot. Bonds4

About (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

(3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 22852583) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
PubChem CID22852583
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OCCC1=C[C@@H]2CC(=O)C[C@@H]2C1
InChIInChI=1S/C16H28O2Si/c1-16(2,3)19(4,5)18-7-6-12-8-13-10-15(17)11-14(13)9-12/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14+/m1/s1
InChIKeyKVLNLSKNHFUVIR-KGLIPLIRSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-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 (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (CID 22852583) is (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)OCCC1=C[C@@H]2CC(=O)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is KVLNLSKNHFUVIR-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-16(2,3)19(4,5)18-7-6-12-8-13-10-15(17)11-14(13)9-12/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
(3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 280.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 22852583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).