dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate

C19H34O5Si — CID 59672173

IUPACdimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)C[C@@]2(C)C1
InChIInChI=1S/C19H34O5Si/c1-17(2,3)25(7,8)24-19-10-9-13(15(20)22-5)11-18(19,4)12-14(19)16(21)23-6/h13-14H,9-12H2,1-8H3/t13-,14-,18-,19-/m1/s1
InChIKeyRUGCPJAAJAYCJQ-TWKYDXJASA-N
MW370.56 g/mol
LogP3.92
Rot. Bonds4

About dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate

dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate (PubChem CID 59672173) has the molecular formula C19H34O5Si and a molecular weight of 370.56 g/mol. Its IUPAC name is dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate
PubChem CID59672173
Molecular FormulaC19H34O5Si
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Namedimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)C[C@@]2(C)C1
InChIInChI=1S/C19H34O5Si/c1-17(2,3)25(7,8)24-19-10-9-13(15(20)22-5)11-18(19,4)12-14(19)16(21)23-6/h13-14H,9-12H2,1-8H3/t13-,14-,18-,19-/m1/s1
InChIKeyRUGCPJAAJAYCJQ-TWKYDXJASA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate?
The IUPAC name of dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate (CID 59672173) is dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate is COC(=O)[C@@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)C[C@@]2(C)C1.
What is the InChIKey of dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate?
The InChIKey is RUGCPJAAJAYCJQ-TWKYDXJASA-N. The full InChI is InChI=1S/C19H34O5Si/c1-17(2,3)25(7,8)24-19-10-9-13(15(20)22-5)11-18(19,4)12-14(19)16(21)23-6/h13-14H,9-12H2,1-8H3/t13-,14-,18-,19-/m1/s1.
What are the key properties of dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate?
dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate has a molecular weight of 370.56 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate is sourced from PubChem (CID 59672173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).