(12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione

C21H36O7Si — CID 10216625

IUPAC(12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione
SMILESCC(C)(C)[Si](C)(C)OC1/C=C/C(=O)OCCOCCOCCOC(=O)/C=C/CC1
InChIInChI=1S/C21H36O7Si/c1-21(2,3)29(4,5)28-18-8-6-7-9-19(22)26-16-14-24-12-13-25-15-17-27-20(23)11-10-18/h7,9-11,18H,6,8,12-17H2,1-5H3/b9-7+,11-10+
InChIKeyCBXHPXFOSGVIFP-RJECPTDASA-N
MW428.60 g/mol
LogP3.40
Rot. Bonds2

About (12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione

(12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione (PubChem CID 10216625) has the molecular formula C21H36O7Si and a molecular weight of 428.60 g/mol. Its IUPAC name is (12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione.

Molecular Properties

Compound Name(12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione
PubChem CID10216625
Molecular FormulaC21H36O7Si
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name(12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione
SMILESCC(C)(C)[Si](C)(C)OC1/C=C/C(=O)OCCOCCOCCOC(=O)/C=C/CC1
InChIInChI=1S/C21H36O7Si/c1-21(2,3)29(4,5)28-18-8-6-7-9-19(22)26-16-14-24-12-13-25-15-17-27-20(23)11-10-18/h7,9-11,18H,6,8,12-17H2,1-5H3/b9-7+,11-10+
InChIKeyCBXHPXFOSGVIFP-RJECPTDASA-N
XLogP3.40
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione?
The IUPAC name of (12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione (CID 10216625) is (12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione.
What is the SMILES notation for (12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione?
The canonical SMILES for (12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione is CC(C)(C)[Si](C)(C)OC1/C=C/C(=O)OCCOCCOCCOC(=O)/C=C/CC1.
What is the InChIKey of (12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione?
The InChIKey is CBXHPXFOSGVIFP-RJECPTDASA-N. The full InChI is InChI=1S/C21H36O7Si/c1-21(2,3)29(4,5)28-18-8-6-7-9-19(22)26-16-14-24-12-13-25-15-17-27-20(23)11-10-18/h7,9-11,18H,6,8,12-17H2,1-5H3/b9-7+,11-10+.
What are the key properties of (12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione?
(12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione has a molecular weight of 428.60 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,17E)-14-[tert-butyl(dimethyl)silyl]oxy-1,4,7,10-tetraoxacyclononadeca-12,17-diene-11,19-dione is sourced from PubChem (CID 10216625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).