[(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate

C24H44O6Si2 — CID 11102950

IUPAC[(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate
SMILESCC(=O)C(=O)O[C@H]1C(=O)CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]21
InChIInChI=1S/C24H44O6Si2/c1-15-19(29-32(10,11)23(3,4)5)14-17-20(15)21(28-22(27)16(2)25)18(26)12-13-24(17,6)30-31(7,8)9/h15,17,19-21H,12-14H2,1-11H3/t15-,17-,19+,20+,21+,24-/m1/s1
InChIKeyVCLIKTYJKBEFDZ-UFLCQEFISA-N
MW484.78 g/mol
LogP5.12
Rot. Bonds6

About [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate

[(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate (PubChem CID 11102950) has the molecular formula C24H44O6Si2 and a molecular weight of 484.78 g/mol. Its IUPAC name is [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate.

Molecular Properties

Compound Name[(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate
PubChem CID11102950
Molecular FormulaC24H44O6Si2
Molecular Weight484.78 g/mol
Exact Mass484.27
IUPAC Name[(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate
SMILESCC(=O)C(=O)O[C@H]1C(=O)CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]21
InChIInChI=1S/C24H44O6Si2/c1-15-19(29-32(10,11)23(3,4)5)14-17-20(15)21(28-22(27)16(2)25)18(26)12-13-24(17,6)30-31(7,8)9/h15,17,19-21H,12-14H2,1-11H3/t15-,17-,19+,20+,21+,24-/m1/s1
InChIKeyVCLIKTYJKBEFDZ-UFLCQEFISA-N
XLogP5.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.78
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate with MolForge

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Related Compounds

methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate
CID 10938846
ethyl (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-5-carboxylate
CID 9999983
ethyl (2S,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-5-carboxylate
CID 10022809
ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate
CID 10670985
methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate
CID 10838522
(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 10874127
(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 11090935
ethyl 3-butoxy-8a-trimethylsilyloxy-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxylate
CID 15678447

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate?
The IUPAC name of [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate (CID 11102950) is [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate.
What is the SMILES notation for [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate?
The canonical SMILES for [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate is CC(=O)C(=O)O[C@H]1C(=O)CC[C@@](C)(O[Si](C)(C)C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]21.
What is the InChIKey of [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate?
The InChIKey is VCLIKTYJKBEFDZ-UFLCQEFISA-N. The full InChI is InChI=1S/C24H44O6Si2/c1-15-19(29-32(10,11)23(3,4)5)14-17-20(15)21(28-22(27)16(2)25)18(26)12-13-24(17,6)30-31(7,8)9/h15,17,19-21H,12-14H2,1-11H3/t15-,17-,19+,20+,21+,24-/m1/s1.
What are the key properties of [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate?
[(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate has a molecular weight of 484.78 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aS,4R,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-5-oxo-8-trimethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] 2-oxopropanoate is sourced from PubChem (CID 11102950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).