methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate

C19H32O5Si — CID 122390336

IUPACmethyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate
SMILESCOC(=O)[C@@]1(O[Si](C)(C)C)[C@H](C)C[C@H]2OC(=O)[C@@]3(C)CCC[C@@]1(C)[C@@H]23
InChIInChI=1S/C19H32O5Si/c1-12-11-13-14-17(2,15(20)23-13)9-8-10-18(14,3)19(12,16(21)22-4)24-25(5,6)7/h12-14H,8-11H2,1-7H3/t12-,13-,14+,17+,18+,19+/m1/s1
InChIKeyARGAVTJJAUEUTC-AYVLHYGGSA-N
MW368.55 g/mol
LogP3.53
Rot. Bonds3

About methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate

methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate (PubChem CID 122390336) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate
PubChem CID122390336
Molecular FormulaC19H32O5Si
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Namemethyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate
SMILESCOC(=O)[C@@]1(O[Si](C)(C)C)[C@H](C)C[C@H]2OC(=O)[C@@]3(C)CCC[C@@]1(C)[C@@H]23
InChIInChI=1S/C19H32O5Si/c1-12-11-13-14-17(2,15(20)23-13)9-8-10-18(14,3)19(12,16(21)22-4)24-25(5,6)7/h12-14H,8-11H2,1-7H3/t12-,13-,14+,17+,18+,19+/m1/s1
InChIKeyARGAVTJJAUEUTC-AYVLHYGGSA-N
XLogP3.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate?
The IUPAC name of methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate (CID 122390336) is methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate.
What is the SMILES notation for methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate?
The canonical SMILES for methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate is COC(=O)[C@@]1(O[Si](C)(C)C)[C@H](C)C[C@H]2OC(=O)[C@@]3(C)CCC[C@@]1(C)[C@@H]23.
What is the InChIKey of methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate?
The InChIKey is ARGAVTJJAUEUTC-AYVLHYGGSA-N. The full InChI is InChI=1S/C19H32O5Si/c1-12-11-13-14-17(2,15(20)23-13)9-8-10-18(14,3)19(12,16(21)22-4)24-25(5,6)7/h12-14H,8-11H2,1-7H3/t12-,13-,14+,17+,18+,19+/m1/s1.
What are the key properties of methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate?
methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate has a molecular weight of 368.55 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate is sourced from PubChem (CID 122390336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).