[(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate

C22H40O6Si — CID 11453138

IUPAC[(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate
SMILESCO[C@H]1CC(=O)O[C@@H]([C@@H](/C=C(\C)COC(C)=O)O[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C22H40O6Si/c1-14(2)29(15(3)4,16(5)6)28-21(10-17(7)13-26-18(8)23)20-11-19(25-9)12-22(24)27-20/h10,14-16,19-21H,11-13H2,1-9H3/b17-10+/t19-,20-,21-/m1/s1
InChIKeyKIYOSDDKFZZFBN-MHXQTTRBSA-N
MW428.64 g/mol
LogP4.78
Rot. Bonds10

About [(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate

[(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate (PubChem CID 11453138) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is [(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate.

Molecular Properties

Compound Name[(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate
PubChem CID11453138
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name[(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate
SMILESCO[C@H]1CC(=O)O[C@@H]([C@@H](/C=C(\C)COC(C)=O)O[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C22H40O6Si/c1-14(2)29(15(3)4,16(5)6)28-21(10-17(7)13-26-18(8)23)20-11-19(25-9)12-22(24)27-20/h10,14-16,19-21H,11-13H2,1-9H3/b17-10+/t19-,20-,21-/m1/s1
InChIKeyKIYOSDDKFZZFBN-MHXQTTRBSA-N
XLogP4.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.78
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 [(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate?
The IUPAC name of [(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate (CID 11453138) is [(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate.
What is the SMILES notation for [(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate?
The canonical SMILES for [(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate is CO[C@H]1CC(=O)O[C@@H]([C@@H](/C=C(\C)COC(C)=O)O[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of [(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate?
The InChIKey is KIYOSDDKFZZFBN-MHXQTTRBSA-N. The full InChI is InChI=1S/C22H40O6Si/c1-14(2)29(15(3)4,16(5)6)28-21(10-17(7)13-26-18(8)23)20-11-19(25-9)12-22(24)27-20/h10,14-16,19-21H,11-13H2,1-9H3/b17-10+/t19-,20-,21-/m1/s1.
What are the key properties of [(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate?
[(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate has a molecular weight of 428.64 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-4-[(2R,4R)-4-methoxy-6-oxooxan-2-yl]-2-methyl-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate is sourced from PubChem (CID 11453138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).