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

C19H34O4Si — CID 11199038

IUPACmethyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H]2C(=O)C[C@H]1C
InChIInChI=1S/C19H34O4Si/c1-12-11-14(20)13-9-8-10-15(17(13)16(12)18(21)22-5)23-24(6,7)19(2,3)4/h12-13,15-17H,8-11H2,1-7H3/t12-,13-,15+,16+,17+/m1/s1
InChIKeyVHBSVZCPLPDOAU-WLGNDBIMSA-N
MW354.56 g/mol
LogP4.19
Rot. Bonds3

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

methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (PubChem CID 11199038) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
PubChem CID11199038
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H]2C(=O)C[C@H]1C
InChIInChI=1S/C19H34O4Si/c1-12-11-14(20)13-9-8-10-15(17(13)16(12)18(21)22-5)23-24(6,7)19(2,3)4/h12-13,15-17H,8-11H2,1-7H3/t12-,13-,15+,16+,17+/m1/s1
InChIKeyVHBSVZCPLPDOAU-WLGNDBIMSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
CID 10386176
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 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 102064488
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
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CID 10544219
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyazetidine-2-carboxylate
CID 53302300
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
CID 102300600
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (CID 11199038) is methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H]2C(=O)C[C@H]1C.
What is the InChIKey of methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The InChIKey is VHBSVZCPLPDOAU-WLGNDBIMSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-12-11-14(20)13-9-8-10-15(17(13)16(12)18(21)22-5)23-24(6,7)19(2,3)4/h12-13,15-17H,8-11H2,1-7H3/t12-,13-,15+,16+,17+/m1/s1.
What are the key properties of methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate has a molecular weight of 354.56 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 11199038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).