[(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate

C19H34O3Si — CID 154721709

IUPAC[(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C)C[C@H]2CC(O[Si](C)(C)C(C)(C)C)=CC[C@H]21
InChIInChI=1S/C19H34O3Si/c1-13-10-15-12-16(22-23(6,7)19(3,4)5)8-9-17(15)18(11-13)21-14(2)20/h8,13,15,17-18H,9-12H2,1-7H3/t13-,15+,17-,18+/m1/s1
InChIKeyMUMNMQQIJMOIMZ-SIUPPRGNSA-N
MW338.56 g/mol
LogP5.28
Rot. Bonds3

About [(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate

[(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate (PubChem CID 154721709) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is [(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate
PubChem CID154721709
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name[(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C)C[C@H]2CC(O[Si](C)(C)C(C)(C)C)=CC[C@H]21
InChIInChI=1S/C19H34O3Si/c1-13-10-15-12-16(22-23(6,7)19(3,4)5)8-9-17(15)18(11-13)21-14(2)20/h8,13,15,17-18H,9-12H2,1-7H3/t13-,15+,17-,18+/m1/s1
InChIKeyMUMNMQQIJMOIMZ-SIUPPRGNSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4aS,5R,8S,8aS)-8-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate
CID 14759348
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
[(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
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10069119
(8a-methyl-6-trimethylsilyloxy-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl) acetate
CID 20365037
[(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-7-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 10410780
[(1S,3S,4aR,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 10475754
[(1S,3R,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 10549454
[(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 11742213
ethyl (1S,2R,4aS,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 71545847
ethyl (1S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 177512481
ethyl (1S,4aS,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 177558589

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate (CID 154721709) is [(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate is CC(=O)O[C@H]1C[C@H](C)C[C@H]2CC(O[Si](C)(C)C(C)(C)C)=CC[C@H]21.
What is the InChIKey of [(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate?
The InChIKey is MUMNMQQIJMOIMZ-SIUPPRGNSA-N. The full InChI is InChI=1S/C19H34O3Si/c1-13-10-15-12-16(22-23(6,7)19(3,4)5)8-9-17(15)18(11-13)21-14(2)20/h8,13,15,17-18H,9-12H2,1-7H3/t13-,15+,17-,18+/m1/s1.
What are the key properties of [(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate?
[(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate has a molecular weight of 338.56 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 154721709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).