methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C19H34O4Si — CID 71474625

IUPACmethyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CC[C@]2(C)[C@@H]1CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-18(2,3)24(6,7)23-15-10-8-9-13-16(17(21)22-5)14(20)11-12-19(13,15)4/h13,15-16H,8-12H2,1-7H3/t13-,15-,16-,19-/m1/s1
InChIKeyPYFXRSJOBQCNBB-NVQRDWNXSA-N
MW354.56 g/mol
LogP4.34
Rot. Bonds3

About methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 71474625) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID71474625
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CC[C@]2(C)[C@@H]1CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-18(2,3)24(6,7)23-15-10-8-9-13-16(17(21)22-5)14(20)11-12-19(13,15)4/h13,15-16H,8-12H2,1-7H3/t13-,15-,16-,19-/m1/s1
InChIKeyPYFXRSJOBQCNBB-NVQRDWNXSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.34
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 methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 71474625) is methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)[C@H]1C(=O)CC[C@]2(C)[C@@H]1CCC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is PYFXRSJOBQCNBB-NVQRDWNXSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-18(2,3)24(6,7)23-15-10-8-9-13-16(17(21)22-5)14(20)11-12-19(13,15)4/h13,15-16H,8-12H2,1-7H3/t13-,15-,16-,19-/m1/s1.
What are the key properties of methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 354.56 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 71474625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).