[(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate

C26H42O7Si — CID 11488796

IUPAC[(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C(=O)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@H]2C(=O)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C26H42O7Si/c1-24(2,3)22(29)31-20-18(27)15-13-12-14-16(33-34(10,11)26(7,8)9)17(15)19(28)21(20)32-23(30)25(4,5)6/h12,14-17,20-21H,13H2,1-11H3/t15-,16+,17-,20+,21+/m1/s1
InChIKeyPFBWNSLAMNKYSZ-VKBFCKQYSA-N
MW494.70 g/mol
LogP4.64
Rot. Bonds4

About [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate

[(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 11488796) has the molecular formula C26H42O7Si and a molecular weight of 494.70 g/mol. Its IUPAC name is [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID11488796
Molecular FormulaC26H42O7Si
Molecular Weight494.70 g/mol
Exact Mass494.27
IUPAC Name[(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C(=O)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@H]2C(=O)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C26H42O7Si/c1-24(2,3)22(29)31-20-18(27)15-13-12-14-16(33-34(10,11)26(7,8)9)17(15)19(28)21(20)32-23(30)25(4,5)6/h12,14-17,20-21H,13H2,1-11H3/t15-,16+,17-,20+,21+/m1/s1
InChIKeyPFBWNSLAMNKYSZ-VKBFCKQYSA-N
XLogP4.64
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

methyl 2-[5,5,8a-trimethyl-2-oxo-3,4-bis(trimethylsilyloxy)-3,4,4a,6-tetrahydro-1H-naphthalen-1-yl]acetate
CID 172184760
methyl 2-[5,5,8a-trimethyl-2-oxo-3,4-bis(trimethylsilyloxy)-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]acetate
CID 172184770
methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,10-dioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-6-en-9-yl]acetate
CID 174021828
methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,10-dioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate
CID 174021829
methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate
CID 11015416
[(2R,3R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate
CID 11191137
(2R,3R,4aS,5R,8aS)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
CID 102511546
(2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
CID 102511547

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 11488796) is [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1C(=O)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@H]2C(=O)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is PFBWNSLAMNKYSZ-VKBFCKQYSA-N. The full InChI is InChI=1S/C26H42O7Si/c1-24(2,3)22(29)31-20-18(27)15-13-12-14-16(33-34(10,11)26(7,8)9)17(15)19(28)21(20)32-23(30)25(4,5)6/h12,14-17,20-21H,13H2,1-11H3/t15-,16+,17-,20+,21+/m1/s1.
What are the key properties of [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
[(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 494.70 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11488796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).