(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one

C17H32O2Si — CID 44605113

IUPAC(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one
SMILESCC1(C)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]2C1(C)C
InChIInChI=1S/C17H32O2Si/c1-15(2,3)20(8,9)19-12-10-11(18)13-14(12)17(6,7)16(13,4)5/h12-14H,10H2,1-9H3/t12-,13+,14-/m0/s1
InChIKeyKCALCZQJGVCGSC-MJBXVCDLSA-N
MW296.53 g/mol
LogP4.65
Rot. Bonds2

About (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one

(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one (PubChem CID 44605113) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one
PubChem CID44605113
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one
SMILESCC1(C)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]2C1(C)C
InChIInChI=1S/C17H32O2Si/c1-15(2,3)20(8,9)19-12-10-11(18)13-14(12)17(6,7)16(13,4)5/h12-14H,10H2,1-9H3/t12-,13+,14-/m0/s1
InChIKeyKCALCZQJGVCGSC-MJBXVCDLSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.65
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

cis-(2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 102336634
(1S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylbicyclo[3.2.0]heptan-2-one
CID 134856943
(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one
CID 134885322
1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone
CID 138977362
(1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one
CID 10041960
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one
CID 10358068
(2R,3R,4R)-3-butyl-4-t-butyldimethylsiloxy-2-(2-octynyl)cyclopentanone
CID 15236778
3-Butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybutyl)cyclopentan-1-one
CID 70515187
3-Butyl-4-[butyl(dimethyl)silyl]oxy-2-(4-hydroxybutyl)cyclopentan-1-one
CID 70516869
(1S,4R,5S)-1-methyl-4-propan-2-yl-7-triethylsilyloxybicyclo[3.2.1]octan-8-one
CID 10881470
(1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one
CID 10893132
cis-(2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 10913561

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one (CID 44605113) is (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one is CC1(C)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]2C1(C)C.
What is the InChIKey of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one?
The InChIKey is KCALCZQJGVCGSC-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-15(2,3)20(8,9)19-12-10-11(18)13-14(12)17(6,7)16(13,4)5/h12-14H,10H2,1-9H3/t12-,13+,14-/m0/s1.
What are the key properties of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one?
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one has a molecular weight of 296.53 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6,7,7-tetramethylbicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 44605113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).