[2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate

C26H47NO4SSi2 — CID 123893018

IUPAC[2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate
SMILESC[SiH2]OC(O[SiH2]C)C(C)(C)CC(C)CCCC(C)=CCC(OC(C)=O)C(C)=Cc1csc(C)n1
InChIInChI=1S/C26H47NO4SSi2/c1-18(11-10-12-19(2)16-26(6,7)25(30-33-8)31-34-9)13-14-24(29-22(5)28)20(3)15-23-17-32-21(4)27-23/h13,15,17,19,24-25H,10-12,14,16,33-34H2,1-9H3
InChIKeyYCVNFDJLWXQKHW-UHFFFAOYSA-N
MW525.90 g/mol
LogP5.97
Rot. Bonds16

About [2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate

[2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate (PubChem CID 123893018) has the molecular formula C26H47NO4SSi2 and a molecular weight of 525.90 g/mol. Its IUPAC name is [2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate.

Molecular Properties

Compound Name[2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate
PubChem CID123893018
Molecular FormulaC26H47NO4SSi2
Molecular Weight525.90 g/mol
Exact Mass525.28
IUPAC Name[2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate
SMILESC[SiH2]OC(O[SiH2]C)C(C)(C)CC(C)CCCC(C)=CCC(OC(C)=O)C(C)=Cc1csc(C)n1
InChIInChI=1S/C26H47NO4SSi2/c1-18(11-10-12-19(2)16-26(6,7)25(30-33-8)31-34-9)13-14-24(29-22(5)28)20(3)15-23-17-32-21(4)27-23/h13,15,17,19,24-25H,10-12,14,16,33-34H2,1-9H3
InChIKeyYCVNFDJLWXQKHW-UHFFFAOYSA-N
XLogP5.97
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate?
The IUPAC name of [2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate (CID 123893018) is [2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate.
What is the SMILES notation for [2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate?
The canonical SMILES for [2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate is C[SiH2]OC(O[SiH2]C)C(C)(C)CC(C)CCCC(C)=CCC(OC(C)=O)C(C)=Cc1csc(C)n1.
What is the InChIKey of [2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate?
The InChIKey is YCVNFDJLWXQKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO4SSi2/c1-18(11-10-12-19(2)16-26(6,7)25(30-33-8)31-34-9)13-14-24(29-22(5)28)20(3)15-23-17-32-21(4)27-23/h13,15,17,19,24-25H,10-12,14,16,33-34H2,1-9H3.
What are the key properties of [2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate?
[2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate has a molecular weight of 525.90 g/mol, XLogP of 5.97, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate is sourced from PubChem (CID 123893018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).