ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C21H36O4Si — CID 10474927

IUPACethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C=O)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C21H36O4Si/c1-8-24-20(23)18-14(2)9-10-16-11-15(13-22)12-17(19(16)18)25-26(6,7)21(3,4)5/h9-10,13-19H,8,11-12H2,1-7H3/t14-,15-,16-,17-,18-,19+/m0/s1
InChIKeyDGIQDCDTTYLNJZ-KOUJMVCDSA-N
MW380.60 g/mol
LogP4.60
Rot. Bonds5

About ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 10474927) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID10474927
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Nameethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C=O)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C21H36O4Si/c1-8-24-20(23)18-14(2)9-10-16-11-15(13-22)12-17(19(16)18)25-26(6,7)21(3,4)5/h9-10,13-19H,8,11-12H2,1-7H3/t14-,15-,16-,17-,18-,19+/m0/s1
InChIKeyDGIQDCDTTYLNJZ-KOUJMVCDSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

(4S,6Z,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,8,8a,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 16120631
ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 71546756
(1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 71546757
methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 134835118
methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate
CID 10047077
[(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate
CID 10320852
1-Formyl-8-(triisopropylsilyl)oxy-2-methyl-1beta,2alpha,(4A)alpha,5,6,7,8beta,(8A)beta-octahydronaphthalene
CID 10405647
(3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 10860254
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 9977964
[(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 10019687
ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10067356
ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10068132

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 10474927) is ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is CCOC(=O)[C@@H]1[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C=O)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is DGIQDCDTTYLNJZ-KOUJMVCDSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-8-24-20(23)18-14(2)9-10-16-11-15(13-22)12-17(19(16)18)25-26(6,7)21(3,4)5/h9-10,13-19H,8,11-12H2,1-7H3/t14-,15-,16-,17-,18-,19+/m0/s1.
What are the key properties of ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 380.60 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10474927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).