dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate

C20H30O7Si — CID 11407236

IUPACdimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C=CC(=O)[C@@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)C2=O
InChIInChI=1S/C20H30O7Si/c1-20(2,3)28(6,7)27-14-10-12-13(21)9-8-11(17(12)22)15(18(23)25-4)16(14)19(24)26-5/h8-9,11-12,14-16H,10H2,1-7H3/t11-,12-,14+,15+,16+/m1/s1
InChIKeyUTXDSJZTNCQEGF-WOOFSFRISA-N
MW410.54 g/mol
LogP2.30
Rot. Bonds4

About dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate

dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate (PubChem CID 11407236) has the molecular formula C20H30O7Si and a molecular weight of 410.54 g/mol. Its IUPAC name is dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate
PubChem CID11407236
Molecular FormulaC20H30O7Si
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Namedimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C=CC(=O)[C@@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)C2=O
InChIInChI=1S/C20H30O7Si/c1-20(2,3)28(6,7)27-14-10-12-13(21)9-8-11(17(12)22)15(18(23)25-4)16(14)19(24)26-5/h8-9,11-12,14-16H,10H2,1-7H3/t11-,12-,14+,15+,16+/m1/s1
InChIKeyUTXDSJZTNCQEGF-WOOFSFRISA-N
XLogP2.30
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate (CID 11407236) is dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C=CC(=O)[C@@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)C2=O.
What is the InChIKey of dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate?
The InChIKey is UTXDSJZTNCQEGF-WOOFSFRISA-N. The full InChI is InChI=1S/C20H30O7Si/c1-20(2,3)28(6,7)27-14-10-12-13(21)9-8-11(17(12)22)15(18(23)25-4)16(14)19(24)26-5/h8-9,11-12,14-16H,10H2,1-7H3/t11-,12-,14+,15+,16+/m1/s1.
What are the key properties of dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate?
dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate has a molecular weight of 410.54 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7,10-dioxobicyclo[4.3.1]dec-8-ene-2,3-dicarboxylate is sourced from PubChem (CID 11407236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).