(1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C16H30O2Si — CID 45276310

IUPAC(1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2CC(O[Si](C)(C)C(C)(C)C)C[C@H]21
InChIInChI=1S/C16H30O2Si/c1-10-13-8-12(9-14(13)11(2)15(10)17)18-19(6,7)16(3,4)5/h10-14H,8-9H2,1-7H3/t10-,11+,12?,13-,14+
InChIKeyVDCLUSHUDLKTNH-LSPKCERGSA-N
MW282.50 g/mol
LogP4.26
Rot. Bonds2

About (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 45276310) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID45276310
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2CC(O[Si](C)(C)C(C)(C)C)C[C@H]21
InChIInChI=1S/C16H30O2Si/c1-10-13-8-12(9-14(13)11(2)15(10)17)18-19(6,7)16(3,4)5/h10-14H,8-9H2,1-7H3/t10-,11+,12?,13-,14+
InChIKeyVDCLUSHUDLKTNH-LSPKCERGSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-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

Related Compounds

(1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione
CID 11475338
(1S,3aS,6aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one
CID 11573864
(1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one
CID 11681834
(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 13041835
(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276312
(1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.04,10]undecan-11-one
CID 53348305
(3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134879499
(3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 166444869
(3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one
CID 166445062
(3aS,5R,6R,6aR)-6-butyl-5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-1,3a,4,5,6,6a-hexahydropentalen-2-one
CID 15724662
Bicyclo[3.3.0]octan-3-one, 6-methyl-6-trimethylsilyloxy-
CID 588567
Bicyclo[2.2.1]heptan-2-one, 7-[3-(t-butyldimethylsilyloxy)propyl]-
CID 614379

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 45276310) is (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C[C@@H]1C(=O)[C@H](C)[C@H]2CC(O[Si](C)(C)C(C)(C)C)C[C@H]21.
What is the InChIKey of (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is VDCLUSHUDLKTNH-LSPKCERGSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-10-13-8-12(9-14(13)11(2)15(10)17)18-19(6,7)16(3,4)5/h10-14H,8-9H2,1-7H3/t10-,11+,12?,13-,14+.
What are the key properties of (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 282.50 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 45276310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).