methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate

C22H34O7Si — CID 174021833

IUPACmethyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate
SMILESCC[Si](CC)(CC)OC1C(=O)[C@H](CC(=O)OC)[C@@]2(C)CC(=O)C[C@@]3(C)C(=O)O[C@@H]1[C@H]23
InChIInChI=1S/C22H34O7Si/c1-7-30(8-2,9-3)29-17-16(25)14(10-15(24)27-6)21(4)11-13(23)12-22(5)19(21)18(17)28-20(22)26/h14,17-19H,7-12H2,1-6H3/t14-,17?,18-,19+,21+,22+/m0/s1
InChIKeyMKJLUPHCADUEFL-HWWCDXRXSA-N
MW438.59 g/mol
LogP3.06
Rot. Bonds7

About methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate

methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate (PubChem CID 174021833) has the molecular formula C22H34O7Si and a molecular weight of 438.59 g/mol. Its IUPAC name is methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate
PubChem CID174021833
Molecular FormulaC22H34O7Si
Molecular Weight438.59 g/mol
Exact Mass438.21
IUPAC Namemethyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate
SMILESCC[Si](CC)(CC)OC1C(=O)[C@H](CC(=O)OC)[C@@]2(C)CC(=O)C[C@@]3(C)C(=O)O[C@@H]1[C@H]23
InChIInChI=1S/C22H34O7Si/c1-7-30(8-2,9-3)29-17-16(25)14(10-15(24)27-6)21(4)11-13(23)12-22(5)19(21)18(17)28-20(22)26/h14,17-19H,7-12H2,1-6H3/t14-,17?,18-,19+,21+,22+/m0/s1
InChIKeyMKJLUPHCADUEFL-HWWCDXRXSA-N
XLogP3.06
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate?
The IUPAC name of methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate (CID 174021833) is methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate?
The canonical SMILES for methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate is CC[Si](CC)(CC)OC1C(=O)[C@H](CC(=O)OC)[C@@]2(C)CC(=O)C[C@@]3(C)C(=O)O[C@@H]1[C@H]23.
What is the InChIKey of methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate?
The InChIKey is MKJLUPHCADUEFL-HWWCDXRXSA-N. The full InChI is InChI=1S/C22H34O7Si/c1-7-30(8-2,9-3)29-17-16(25)14(10-15(24)27-6)21(4)11-13(23)12-22(5)19(21)18(17)28-20(22)26/h14,17-19H,7-12H2,1-6H3/t14-,17?,18-,19+,21+,22+/m0/s1.
What are the key properties of methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate?
methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate has a molecular weight of 438.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,6,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate is sourced from PubChem (CID 174021833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).