dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C20H34O6Si — CID 11069371

IUPACdimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)[C@]2(CO[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H]1O2
InChIInChI=1S/C20H34O6Si/c1-12(2)27(13(3)4,14(5)6)25-11-20-10-9-15(26-20)16(18(21)23-7)17(20)19(22)24-8/h9-10,12-17H,11H2,1-8H3/t15-,16-,17+,20-/m1/s1
InChIKeyWQLZRIUCFJGUPN-PDOICOKGSA-N
MW398.57 g/mol
LogP3.46
Rot. Bonds8

About dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 11069371) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID11069371
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Namedimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)[C@]2(CO[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H]1O2
InChIInChI=1S/C20H34O6Si/c1-12(2)27(13(3)4,14(5)6)25-11-20-10-9-15(26-20)16(18(21)23-7)17(20)19(22)24-8/h9-10,12-17H,11H2,1-8H3/t15-,16-,17+,20-/m1/s1
InChIKeyWQLZRIUCFJGUPN-PDOICOKGSA-N
XLogP3.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 11069371) is dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@H]1[C@@H](C(=O)OC)[C@]2(CO[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H]1O2.
What is the InChIKey of dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is WQLZRIUCFJGUPN-PDOICOKGSA-N. The full InChI is InChI=1S/C20H34O6Si/c1-12(2)27(13(3)4,14(5)6)25-11-20-10-9-15(26-20)16(18(21)23-7)17(20)19(22)24-8/h9-10,12-17H,11H2,1-8H3/t15-,16-,17+,20-/m1/s1.
What are the key properties of dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 398.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S,4R)-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 11069371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).