(3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one

C21H36O4Si — CID 166441854

IUPAC(3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
SMILESCO[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(C)=C[C@H]3COC(=O)[C@]3(C)[C@@H]2C1
InChIInChI=1S/C21H36O4Si/c1-13-9-14-12-24-19(22)21(14,5)16-10-15(23-6)11-17(18(13)16)25-26(7,8)20(2,3)4/h9,14-18H,10-12H2,1-8H3/t14-,15-,16+,17-,18-,21-/m0/s1
InChIKeyJQWVJVJEQKPYMP-ABYCXSSWSA-N
MW380.60 g/mol
LogP4.56
Rot. Bonds3

About (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one

(3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one (PubChem CID 166441854) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
PubChem CID166441854
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
SMILESCO[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(C)=C[C@H]3COC(=O)[C@]3(C)[C@@H]2C1
InChIInChI=1S/C21H36O4Si/c1-13-9-14-12-24-19(22)21(14,5)16-10-15(23-6)11-17(18(13)16)25-26(7,8)20(2,3)4/h9,14-18H,10-12H2,1-8H3/t14-,15-,16+,17-,18-,21-/m0/s1
InChIKeyJQWVJVJEQKPYMP-ABYCXSSWSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one with MolForge

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Related Compounds

[(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate
CID 162817360
(1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one
CID 134916294
ethyl (1S,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
CID 134949647
ethyl (1R,4S,5S,12R)-3-oxo-7-tri(propan-2-yl)silyloxy-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
CID 134949648
(1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one
CID 146020424
ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate
CID 146020459
ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
CID 162411205
ethyl (1R,4S,5R,6S,12S)-9,9-dimethyl-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
CID 162411362
[(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate
CID 162948775
ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 12020956
ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 12020963
Methyl 2-(4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl)acetate
CID 172184756

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one?
The IUPAC name of (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one (CID 166441854) is (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one.
What is the SMILES notation for (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one?
The canonical SMILES for (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one is CO[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(C)=C[C@H]3COC(=O)[C@]3(C)[C@@H]2C1.
What is the InChIKey of (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one?
The InChIKey is JQWVJVJEQKPYMP-ABYCXSSWSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-13-9-14-12-24-19(22)21(14,5)16-10-15(23-6)11-17(18(13)16)25-26(7,8)20(2,3)4/h9,14-18H,10-12H2,1-8H3/t14-,15-,16+,17-,18-,21-/m0/s1.
What are the key properties of (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one?
(3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one has a molecular weight of 380.60 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one is sourced from PubChem (CID 166441854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).