(1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one

C18H32O2Si — CID 102464882

IUPAC(1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one
SMILESCC(C)[Si](OC1=CC(=O)[C@H]2C[C@@H]1C2(C)C)(C(C)C)C(C)C
InChIInChI=1S/C18H32O2Si/c1-11(2)21(12(3)4,13(5)6)20-17-10-16(19)14-9-15(17)18(14,7)8/h10-15H,9H2,1-8H3/t14-,15+/m1/s1
InChIKeyYMQDOSIZIYLYLP-CABCVRRESA-N
MW308.54 g/mol
LogP5.31
Rot. Bonds5

About (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one

(1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one (PubChem CID 102464882) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one
PubChem CID102464882
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one
SMILESCC(C)[Si](OC1=CC(=O)[C@H]2C[C@@H]1C2(C)C)(C(C)C)C(C)C
InChIInChI=1S/C18H32O2Si/c1-11(2)21(12(3)4,13(5)6)20-17-10-16(19)14-9-15(17)18(14,7)8/h10-15H,9H2,1-8H3/t14-,15+/m1/s1
InChIKeyYMQDOSIZIYLYLP-CABCVRRESA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one with MolForge

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Related Compounds

3-[Ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one
CID 101453807
(4aS,8aR)-2,3,8a-trimethyl-7-tri(propan-2-yl)silyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 101730951
1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
CID 102257272
1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one
CID 102257278
1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
CID 102257279
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 135037738
4-Tert-butylcyclohexan-1-one;(4-tert-butylcyclohexen-1-yl)oxy-trimethylsilane;trimethyl(prop-2-enyl)silane
CID 160534091
(4R,4aS,8S,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8,8a-trimethyl-5,8-dihydro-4aH-naphthalen-1-one
CID 11210247
(4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one
CID 11405421
(4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one
CID 15984226
(4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one
CID 101211897
(4aS,8aR)-2-tert-butyl-7-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 101730962

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one (CID 102464882) is (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one is CC(C)[Si](OC1=CC(=O)[C@H]2C[C@@H]1C2(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is YMQDOSIZIYLYLP-CABCVRRESA-N. The full InChI is InChI=1S/C18H32O2Si/c1-11(2)21(12(3)4,13(5)6)20-17-10-16(19)14-9-15(17)18(14,7)8/h10-15H,9H2,1-8H3/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one?
(1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 308.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 102464882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).