methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate

C28H44N2O4S2Si — CID 11039040

About methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate

methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate (PubChem CID 11039040) has the molecular formula C28H44N2O4S2Si and a molecular weight of 564.89 g/mol. Its IUPAC name is methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate
• PubChem CID: 11039040
• Molecular Formula: C28H44N2O4S2Si
• Molecular Weight: 564.89 g/mol
• Exact Mass: 564.25
• IUPAC Name: methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate
• SMILES: COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C\c1csc(-c2csc(C(C)C)n2)n1)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C28H44N2O4S2Si/c1-17(2)27-30-23(16-36-27)28-29-22(15-35-28)12-13-24(21(9)25(32-10)14-26(31)33-11)34-37(18(3)4,19(5)6)20(7)8/h12-21,24H,1-11H3/b13-12-,25-14+/t21-,24+/m1/s1
• InChIKey: AHCMOKDIIPCGBZ-QQYOKTHXSA-N
• XLogP: 8.30
• TPSA: 70.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.89
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

The IUPAC name of methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate (CID 11039040) is methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate.

What is the SMILES notation for methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

The canonical SMILES for methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate is COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C\c1csc(-c2csc(C(C)C)n2)n1)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

The InChIKey is AHCMOKDIIPCGBZ-QQYOKTHXSA-N. The full InChI is InChI=1S/C28H44N2O4S2Si/c1-17(2)27-30-23(16-36-27)28-29-22(15-35-28)12-13-24(21(9)25(32-10)14-26(31)33-11)34-37(18(3)4,19(5)6)20(7)8/h12-21,24H,1-11H3/b13-12-,25-14+/t21-,24+/m1/s1.

What are the key properties of methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate has a molecular weight of 564.89 g/mol, XLogP of 8.30, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate is sourced from PubChem (CID 11039040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).