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

C21H38O4Si — CID 10022809

IUPACethyl (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
SMILESCCOC(=O)C1CC[C@H](C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2C1=O
InChIInChI=1S/C21H38O4Si/c1-9-24-20(23)15-11-10-13(2)16-12-17(14(3)18(16)19(15)22)25-26(7,8)21(4,5)6/h13-18H,9-12H2,1-8H3/t13-,14-,15?,16-,17-,18+/m0/s1
InChIKeyMMHVUDAVUVIMPW-JHARZGAWSA-N
MW382.62 g/mol
LogP4.83
Rot. Bonds4

About 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

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 (PubChem CID 10022809) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10022809
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Nameethyl (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
SMILESCCOC(=O)C1CC[C@H](C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2C1=O
InChIInChI=1S/C21H38O4Si/c1-9-24-20(23)15-11-10-13(2)16-12-17(14(3)18(16)19(15)22)25-26(7,8)21(4,5)6/h13-18H,9-12H2,1-8H3/t13-,14-,15?,16-,17-,18+/m0/s1
InChIKeyMMHVUDAVUVIMPW-JHARZGAWSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
CID 15224617
propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 56961902
methyl (5S)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
CID 88445821
butyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 173576484
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
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
CID 134906162
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
(2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 10244907
(2S,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 10470671
methyl 7-[(1R,2S,5S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
CID 10715072
[3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,2-trimethylcyclopentyl]-3-oxopropyl] acetate
CID 10737010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CC[C@H](C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2C1=O.
What is the InChIKey of 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?
The InChIKey is MMHVUDAVUVIMPW-JHARZGAWSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-9-24-20(23)15-11-10-13(2)16-12-17(14(3)18(16)19(15)22)25-26(7,8)21(4,5)6/h13-18H,9-12H2,1-8H3/t13-,14-,15?,16-,17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 382.62 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10022809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).