methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate

C19H32O4Si — CID 166444493

IUPACmethyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)CC=C(C(=O)OC)C[C@H]21
InChIInChI=1S/C19H32O4Si/c1-6-24(7-2,8-3)23-19(4)12-11-15-16(19)13-14(18(21)22-5)9-10-17(15)20/h9,15-16H,6-8,10-13H2,1-5H3/t15-,16-,19-/m1/s1
InChIKeyYTEHAUODKGZCED-GPMSIDNRSA-N
MW352.55 g/mol
LogP4.26
Rot. Bonds6

About methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate

methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate (PubChem CID 166444493) has the molecular formula C19H32O4Si and a molecular weight of 352.55 g/mol. Its IUPAC name is methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate
PubChem CID166444493
Molecular FormulaC19H32O4Si
Molecular Weight352.55 g/mol
Exact Mass352.21
IUPAC Namemethyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)CC=C(C(=O)OC)C[C@H]21
InChIInChI=1S/C19H32O4Si/c1-6-24(7-2,8-3)23-19(4)12-11-15-16(19)13-14(18(21)22-5)9-10-17(15)20/h9,15-16H,6-8,10-13H2,1-5H3/t15-,16-,19-/m1/s1
InChIKeyYTEHAUODKGZCED-GPMSIDNRSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate?
The IUPAC name of methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate (CID 166444493) is methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate.
What is the SMILES notation for methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate?
The canonical SMILES for methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate is CC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)CC=C(C(=O)OC)C[C@H]21.
What is the InChIKey of methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate?
The InChIKey is YTEHAUODKGZCED-GPMSIDNRSA-N. The full InChI is InChI=1S/C19H32O4Si/c1-6-24(7-2,8-3)23-19(4)12-11-15-16(19)13-14(18(21)22-5)9-10-17(15)20/h9,15-16H,6-8,10-13H2,1-5H3/t15-,16-,19-/m1/s1.
What are the key properties of methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate?
methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate has a molecular weight of 352.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,8aR)-3-methyl-8-oxo-3-triethylsilyloxy-1,2,3a,4,7,8a-hexahydroazulene-5-carboxylate is sourced from PubChem (CID 166444493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).