(3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one

C15H28O2Si — CID 11086779

IUPAC(3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)C[C@]2(C)C1
InChIInChI=1S/C15H28O2Si/c1-14(2,3)18(5,6)17-13-8-11-7-12(16)9-15(11,4)10-13/h11,13H,7-10H2,1-6H3/t11-,13+,15+/m0/s1
InChIKeyZQMYTLWRKLGMKR-NJZAAPMLSA-N
MW268.47 g/mol
LogP4.16
Rot. Bonds2

About (3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one

(3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 11086779) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is (3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID11086779
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name(3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)C[C@]2(C)C1
InChIInChI=1S/C15H28O2Si/c1-14(2,3)18(5,6)17-13-8-11-7-12(16)9-15(11,4)10-13/h11,13H,7-10H2,1-6H3/t11-,13+,15+/m0/s1
InChIKeyZQMYTLWRKLGMKR-NJZAAPMLSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 25213394
methane;1-methylbicyclo[3.1.0]hexan-3-one
CID 161056002
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethoxytricyclo[5.2.2.01,5]undec-10-en-9-one
CID 146166022
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one
CID 11335113
(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
CID 11315513
4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 19385088
4-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 85308334
(1S,4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octan-2-one
CID 102472445
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 159982570

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of (3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 11086779) is (3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for (3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for (3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)C[C@]2(C)C1.
What is the InChIKey of (3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is ZQMYTLWRKLGMKR-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-14(2,3)18(5,6)17-13-8-11-7-12(16)9-15(11,4)10-13/h11,13H,7-10H2,1-6H3/t11-,13+,15+/m0/s1.
What are the key properties of (3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
(3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 268.47 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 11086779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).