[(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate

C22H38O6Si — CID 134947242

IUPAC[(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
SMILESCC(=O)[C@@]12C[C@@H](OC(=O)CO[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2
InChIInChI=1S/C22H38O6Si/c1-13-9-10-15-18(13)19-22(28-19,14(2)23)11-16(21(15,6)25)27-17(24)12-26-29(7,8)20(3,4)5/h13,15-16,18-19,25H,9-12H2,1-8H3/t13-,15-,16-,18-,19+,21+,22+/m1/s1
InChIKeyYEWOALQOSTVUON-GUYPCVNOSA-N
MW426.63 g/mol
LogP3.46
Rot. Bonds5

About [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate

[(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate (PubChem CID 134947242) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate.

Molecular Properties

Compound Name[(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
PubChem CID134947242
Molecular FormulaC22H38O6Si
Molecular Weight426.63 g/mol
Exact Mass426.24
IUPAC Name[(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
SMILESCC(=O)[C@@]12C[C@@H](OC(=O)CO[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2
InChIInChI=1S/C22H38O6Si/c1-13-9-10-15-18(13)19-22(28-19,14(2)23)11-16(21(15,6)25)27-17(24)12-26-29(7,8)20(3,4)5/h13,15-16,18-19,25H,9-12H2,1-8H3/t13-,15-,16-,18-,19+,21+,22+/m1/s1
InChIKeyYEWOALQOSTVUON-GUYPCVNOSA-N
XLogP3.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate with MolForge

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Related Compounds

[(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135022294
ethyl (1R,2R,5R,6R,7R,8R,10R)-10-hydroxy-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 139255191
[(1aR,3S,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 44603806
1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
CID 71682853
1-[(1aR,3S,4R,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
CID 71682854
1-[(1aR,3R,4S,4aR,7R,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
CID 101894738

Frequently Asked Questions

What is the IUPAC name of [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The IUPAC name of [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate (CID 134947242) is [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate.
What is the SMILES notation for [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The canonical SMILES for [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate is CC(=O)[C@@]12C[C@@H](OC(=O)CO[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2.
What is the InChIKey of [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The InChIKey is YEWOALQOSTVUON-GUYPCVNOSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-13-9-10-15-18(13)19-22(28-19,14(2)23)11-16(21(15,6)25)27-17(24)12-26-29(7,8)20(3,4)5/h13,15-16,18-19,25H,9-12H2,1-8H3/t13-,15-,16-,18-,19+,21+,22+/m1/s1.
What are the key properties of [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
[(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate has a molecular weight of 426.63 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate is sourced from PubChem (CID 134947242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).