methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate

C20H34O4Si — CID 135016210

IUPACmethyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(C)[C@H]3CCC(=O)[C@H]3CC[C@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O4Si/c1-18(2,3)25(6,7)24-20-11-10-13-14(8-9-16(13)21)19(20,4)12-15(20)17(22)23-5/h13-15H,8-12H2,1-7H3/t13-,14-,15-,19+,20-/m0/s1
InChIKeyCSYCSJJGPGFWBO-HQNIOCCESA-N
MW366.57 g/mol
LogP4.34
Rot. Bonds3

About methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate

methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate (PubChem CID 135016210) has the molecular formula C20H34O4Si and a molecular weight of 366.57 g/mol. Its IUPAC name is methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate
PubChem CID135016210
Molecular FormulaC20H34O4Si
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Namemethyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(C)[C@H]3CCC(=O)[C@H]3CC[C@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O4Si/c1-18(2,3)25(6,7)24-20-11-10-13-14(8-9-16(13)21)19(20,4)12-15(20)17(22)23-5/h13-15H,8-12H2,1-7H3/t13-,14-,15-,19+,20-/m0/s1
InChIKeyCSYCSJJGPGFWBO-HQNIOCCESA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate?
The IUPAC name of methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate (CID 135016210) is methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate.
What is the SMILES notation for methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate?
The canonical SMILES for methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate is COC(=O)[C@@H]1C[C@]2(C)[C@H]3CCC(=O)[C@H]3CC[C@]12O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate?
The InChIKey is CSYCSJJGPGFWBO-HQNIOCCESA-N. The full InChI is InChI=1S/C20H34O4Si/c1-18(2,3)25(6,7)24-20-11-10-13-14(8-9-16(13)21)19(20,4)12-15(20)17(22)23-5/h13-15H,8-12H2,1-7H3/t13-,14-,15-,19+,20-/m0/s1.
What are the key properties of methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate?
methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate has a molecular weight of 366.57 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 (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate is sourced from PubChem (CID 135016210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).