methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate

C17H30O4Si — CID 138982935

IUPACmethyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](C)CC(=O)[C@]1(O[Si](C)(C)C)CC[C@H]2C
InChIInChI=1S/C17H30O4Si/c1-12-7-9-16(15(19)20-3)13(2)8-10-17(16,14(18)11-12)21-22(4,5)6/h12-13H,7-11H2,1-6H3/t12-,13-,16+,17-/m1/s1
InChIKeyONFHCRDRVXCQLM-UTJXIGIESA-N
MW326.51 g/mol
LogP3.56
Rot. Bonds3

About methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate

methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate (PubChem CID 138982935) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate
PubChem CID138982935
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Namemethyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](C)CC(=O)[C@]1(O[Si](C)(C)C)CC[C@H]2C
InChIInChI=1S/C17H30O4Si/c1-12-7-9-16(15(19)20-3)13(2)8-10-17(16,14(18)11-12)21-22(4,5)6/h12-13H,7-11H2,1-6H3/t12-,13-,16+,17-/m1/s1
InChIKeyONFHCRDRVXCQLM-UTJXIGIESA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate
CID 10949316

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate?
The IUPAC name of methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate (CID 138982935) is methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate.
What is the SMILES notation for methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate?
The canonical SMILES for methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate is COC(=O)[C@@]12CC[C@@H](C)CC(=O)[C@]1(O[Si](C)(C)C)CC[C@H]2C.
What is the InChIKey of methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate?
The InChIKey is ONFHCRDRVXCQLM-UTJXIGIESA-N. The full InChI is InChI=1S/C17H30O4Si/c1-12-7-9-16(15(19)20-3)13(2)8-10-17(16,14(18)11-12)21-22(4,5)6/h12-13H,7-11H2,1-6H3/t12-,13-,16+,17-/m1/s1.
What are the key properties of methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate?
methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate has a molecular weight of 326.51 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,6R,8aS)-3,6-dimethyl-8-oxo-8a-trimethylsilyloxy-2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate is sourced from PubChem (CID 138982935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).