methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate

C22H38O4Si — CID 135016048

IUPACmethyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate
SMILESCOC(=O)C1C[C@@]2(C)C[C@@H]3C(=O)C(C)(C)C[C@@H]3C[C@@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O4Si/c1-19(2,3)27(8,9)26-22-11-14-10-20(4,5)17(23)15(14)12-21(22,6)13-16(22)18(24)25-7/h14-16H,10-13H2,1-9H3/t14-,15+,16?,21-,22-/m1/s1
InChIKeyFCJVSBKUJSOUNC-LNOVCKJTSA-N
MW394.63 g/mol
LogP4.97
Rot. Bonds3

About methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate

methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate (PubChem CID 135016048) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate
PubChem CID135016048
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Namemethyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate
SMILESCOC(=O)C1C[C@@]2(C)C[C@@H]3C(=O)C(C)(C)C[C@@H]3C[C@@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O4Si/c1-19(2,3)27(8,9)26-22-11-14-10-20(4,5)17(23)15(14)12-21(22,6)13-16(22)18(24)25-7/h14-16H,10-13H2,1-9H3/t14-,15+,16?,21-,22-/m1/s1
InChIKeyFCJVSBKUJSOUNC-LNOVCKJTSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate?
The IUPAC name of methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate (CID 135016048) is methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate.
What is the SMILES notation for methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate?
The canonical SMILES for methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate is COC(=O)C1C[C@@]2(C)C[C@@H]3C(=O)C(C)(C)C[C@@H]3C[C@@]12O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate?
The InChIKey is FCJVSBKUJSOUNC-LNOVCKJTSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-19(2,3)27(8,9)26-22-11-14-10-20(4,5)17(23)15(14)12-21(22,6)13-16(22)18(24)25-7/h14-16H,10-13H2,1-9H3/t14-,15+,16?,21-,22-/m1/s1.
What are the key properties of methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate?
methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate has a molecular weight of 394.63 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate is sourced from PubChem (CID 135016048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).