ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate

C23H40O5Si — CID 134839599

IUPACethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@H]2CC1=O
InChIInChI=1S/C23H40O5Si/c1-8-27-22(26)13-17(24)11-16-12-21(28-29(6,7)23(3,4)5)18-10-9-15(2)19(18)14-20(16)25/h15-16,18-19,21H,8-14H2,1-7H3/t15-,16+,18-,19-,21-/m1/s1
InChIKeyLEABBNJMKTZRRS-BKRRIZPZSA-N
MW424.65 g/mol
LogP4.93
Rot. Bonds7

About ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate

ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate (PubChem CID 134839599) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate
PubChem CID134839599
Molecular FormulaC23H40O5Si
Molecular Weight424.65 g/mol
Exact Mass424.26
IUPAC Nameethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@H]2CC1=O
InChIInChI=1S/C23H40O5Si/c1-8-27-22(26)13-17(24)11-16-12-21(28-29(6,7)23(3,4)5)18-10-9-15(2)19(18)14-20(16)25/h15-16,18-19,21H,8-14H2,1-7H3/t15-,16+,18-,19-,21-/m1/s1
InChIKeyLEABBNJMKTZRRS-BKRRIZPZSA-N
XLogP4.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate with MolForge

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Related Compounds

(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11231781
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 2-[(1S,2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-2-propylcyclopentyl]acetate
CID 14270549
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
[3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,2-trimethylcyclopentyl]-3-oxopropyl] acetate
CID 10737010
ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate
CID 10885576
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 ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate (CID 134839599) is ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate is CCOC(=O)CC(=O)C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@H]2CC1=O.
What is the InChIKey of ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate?
The InChIKey is LEABBNJMKTZRRS-BKRRIZPZSA-N. The full InChI is InChI=1S/C23H40O5Si/c1-8-27-22(26)13-17(24)11-16-12-21(28-29(6,7)23(3,4)5)18-10-9-15(2)19(18)14-20(16)25/h15-16,18-19,21H,8-14H2,1-7H3/t15-,16+,18-,19-,21-/m1/s1.
What are the key properties of ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate?
ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate has a molecular weight of 424.65 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,3aR,4R,6R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-6-yl]-3-oxobutanoate is sourced from PubChem (CID 134839599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).