[(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate

C47H87NO6SSi3 — CID 101144075

About [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate

[(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate (PubChem CID 101144075) has the molecular formula C47H87NO6SSi3 and a molecular weight of 878.54 g/mol. Its IUPAC name is [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate.

Molecular Properties

• Compound Name: [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate
• PubChem CID: 101144075
• Molecular Formula: C47H87NO6SSi3
• Molecular Weight: 878.54 g/mol
• Exact Mass: 877.56
• IUPAC Name: [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate
• SMILES: C=CC[C@H](OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC(=C)C)/C(C)=C/c1csc(CO[Si](C)(C)C(C)(C)C)n1
• InChI: InChI=1S/C47H87NO6SSi3/c1-24-26-38(35(5)29-37-32-55-40(48-37)31-51-56(18,19)44(7,8)9)52-41(49)30-39(53-57(20,21)45(10,11)12)47(16,17)43(50)36(6)42(34(4)28-25-27-33(2)3)54-58(22,23)46(13,14)15/h24,29,32,34,36,38-39,42H,1-2,25-28,30-31H2,3-23H3/b35-29+/t34-,36+,38-,39-,42-/m0/s1
• InChIKey: NDKHKHWZIBKPGZ-YSESUNDHSA-N
• XLogP: 14.34
• TPSA: 83.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.54
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate?

The IUPAC name of [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate (CID 101144075) is [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate.

What is the SMILES notation for [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate?

The canonical SMILES for [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate is C=CC[C@H](OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC(=C)C)/C(C)=C/c1csc(CO[Si](C)(C)C(C)(C)C)n1.

What is the InChIKey of [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate?

The InChIKey is NDKHKHWZIBKPGZ-YSESUNDHSA-N. The full InChI is InChI=1S/C47H87NO6SSi3/c1-24-26-38(35(5)29-37-32-55-40(48-37)31-51-56(18,19)44(7,8)9)52-41(49)30-39(53-57(20,21)45(10,11)12)47(16,17)43(50)36(6)42(34(4)28-25-27-33(2)3)54-58(22,23)46(13,14)15/h24,29,32,34,36,38-39,42H,1-2,25-28,30-31H2,3-23H3/b35-29+/t34-,36+,38-,39-,42-/m0/s1.

What are the key properties of [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate?

[(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate has a molecular weight of 878.54 g/mol, XLogP of 14.34, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-4-yl]-2-methylhexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoate is sourced from PubChem (CID 101144075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).