[6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate

C22H36O6Si — CID 10717235

IUPAC[6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate
SMILESCOc1cc(/C=C/CCCCCO[Si](C)(C)C(C)(C)C)oc(=O)c1COC(C)=O
InChIInChI=1S/C22H36O6Si/c1-17(23)26-16-19-20(25-5)15-18(28-21(19)24)13-11-9-8-10-12-14-27-29(6,7)22(2,3)4/h11,13,15H,8-10,12,14,16H2,1-7H3/b13-11+
InChIKeySQDXZJVDUUPVSG-ACCUITESSA-N
MW424.61 g/mol
LogP5.31
Rot. Bonds11

About [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate

[6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate (PubChem CID 10717235) has the molecular formula C22H36O6Si and a molecular weight of 424.61 g/mol. Its IUPAC name is [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate.

Molecular Properties

Compound Name[6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate
PubChem CID10717235
Molecular FormulaC22H36O6Si
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name[6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate
SMILESCOc1cc(/C=C/CCCCCO[Si](C)(C)C(C)(C)C)oc(=O)c1COC(C)=O
InChIInChI=1S/C22H36O6Si/c1-17(23)26-16-19-20(25-5)15-18(28-21(19)24)13-11-9-8-10-12-14-27-29(6,7)22(2,3)4/h11,13,15H,8-10,12,14,16H2,1-7H3/b13-11+
InChIKeySQDXZJVDUUPVSG-ACCUITESSA-N
XLogP5.31
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate?
The IUPAC name of [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate (CID 10717235) is [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate.
What is the SMILES notation for [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate?
The canonical SMILES for [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate is COc1cc(/C=C/CCCCCO[Si](C)(C)C(C)(C)C)oc(=O)c1COC(C)=O.
What is the InChIKey of [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate?
The InChIKey is SQDXZJVDUUPVSG-ACCUITESSA-N. The full InChI is InChI=1S/C22H36O6Si/c1-17(23)26-16-19-20(25-5)15-18(28-21(19)24)13-11-9-8-10-12-14-27-29(6,7)22(2,3)4/h11,13,15H,8-10,12,14,16H2,1-7H3/b13-11+.
What are the key properties of [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate?
[6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate has a molecular weight of 424.61 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl acetate is sourced from PubChem (CID 10717235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).