[(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate

C20H29IO4Si — CID 71761688

IUPAC[(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate
SMILESCC(C)=CCC/C(C)=C/[C@H](OC(=O)Cc1oc(=O)ccc1I)[Si](C)(C)C
InChIInChI=1S/C20H29IO4Si/c1-14(2)8-7-9-15(3)12-20(26(4,5)6)25-19(23)13-17-16(21)10-11-18(22)24-17/h8,10-12,20H,7,9,13H2,1-6H3/b15-12+/t20-/m1/s1
InChIKeySNTKXWBZHDYARS-IZLCOFNUSA-N
MW488.44 g/mol
LogP5.27
Rot. Bonds8

About [(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate

[(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate (PubChem CID 71761688) has the molecular formula C20H29IO4Si and a molecular weight of 488.44 g/mol. Its IUPAC name is [(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate.

Molecular Properties

Compound Name[(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate
PubChem CID71761688
Molecular FormulaC20H29IO4Si
Molecular Weight488.44 g/mol
Exact Mass488.09
IUPAC Name[(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate
SMILESCC(C)=CCC/C(C)=C/[C@H](OC(=O)Cc1oc(=O)ccc1I)[Si](C)(C)C
InChIInChI=1S/C20H29IO4Si/c1-14(2)8-7-9-15(3)12-20(26(4,5)6)25-19(23)13-17-16(21)10-11-18(22)24-17/h8,10-12,20H,7,9,13H2,1-6H3/b15-12+/t20-/m1/s1
InChIKeySNTKXWBZHDYARS-IZLCOFNUSA-N
XLogP5.27
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate?
The IUPAC name of [(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate (CID 71761688) is [(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate.
What is the SMILES notation for [(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate?
The canonical SMILES for [(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate is CC(C)=CCC/C(C)=C/[C@H](OC(=O)Cc1oc(=O)ccc1I)[Si](C)(C)C.
What is the InChIKey of [(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate?
The InChIKey is SNTKXWBZHDYARS-IZLCOFNUSA-N. The full InChI is InChI=1S/C20H29IO4Si/c1-14(2)8-7-9-15(3)12-20(26(4,5)6)25-19(23)13-17-16(21)10-11-18(22)24-17/h8,10-12,20H,7,9,13H2,1-6H3/b15-12+/t20-/m1/s1.
What are the key properties of [(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate?
[(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate has a molecular weight of 488.44 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E)-3,7-dimethyl-1-trimethylsilylocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate is sourced from PubChem (CID 71761688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).