(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

C16H28O2Si — CID 135037738

IUPAC(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C2(C)C
InChIInChI=1S/C16H28O2Si/c1-10-9-11(17)13-14(12(10)16(13,5)6)18-19(7,8)15(2,3)4/h9,12-14H,1-8H3/t12-,13+,14-/m0/s1
InChIKeyFGQQVPYGGHGENX-MJBXVCDLSA-N
MW280.48 g/mol
LogP4.18
Rot. Bonds2

About (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 135037738) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID135037738
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C2(C)C
InChIInChI=1S/C16H28O2Si/c1-10-9-11(17)13-14(12(10)16(13,5)6)18-19(7,8)15(2,3)4/h9,12-14H,1-8H3/t12-,13+,14-/m0/s1
InChIKeyFGQQVPYGGHGENX-MJBXVCDLSA-N
XLogP4.18
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 ≤ 54.18
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

(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
5-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 13057933
(4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101079024
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohex-2-en-1-one
CID 23631211
(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
CID 14331785
4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxycyclopent-2-en-1-one
CID 14070870
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,4-dihydropyran-6-carbaldehyde
CID 10588142
[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
CID 102585640
(1R,2S,3S,4R,5R,7R,9R,11S,12S,15R)-8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124820228
3-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethylpyrrolidin-2-one
CID 69203284

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CID 135037738) is (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is CC1=CC(=O)[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C2(C)C.
What is the InChIKey of (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is FGQQVPYGGHGENX-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-10-9-11(17)13-14(12(10)16(13,5)6)18-19(7,8)15(2,3)4/h9,12-14H,1-8H3/t12-,13+,14-/m0/s1.
What are the key properties of (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 280.48 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 135037738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).