(2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one

C52H101NO5SSi4 — CID 87696042

About (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one

(2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one (PubChem CID 87696042) has the molecular formula C52H101NO5SSi4 and a molecular weight of 964.79 g/mol. Its IUPAC name is (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one.

Molecular Properties

• Compound Name: (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one
• PubChem CID: 87696042
• Molecular Formula: C52H101NO5SSi4
• Molecular Weight: 964.79 g/mol
• Exact Mass: 963.65
• IUPAC Name: (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one
• SMILES: C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1([C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1
• InChI: InChI=1S/C52H101NO5SSi4/c1-38(30-31-44(56-61(20,21)49(9,10)11)40(3)36-43-37-59-42(5)53-43)28-26-29-39(2)46(58-63(24,25)51(15,16)17)41(4)47(54)52(33-27-34-52)45(57-62(22,23)50(12,13)14)32-35-55-60(18,19)48(6,7)8/h30,36-37,39,41,44-46H,26-29,31-35H2,1-25H3/b38-30-,40-36+/t39-,41+,44-,45-,46-/m0/s1
• InChIKey: VGUSEVULFSUIPA-QBNZYSKHSA-N
• XLogP: 16.96
• TPSA: 66.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.79
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one?

The IUPAC name of (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one (CID 87696042) is (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one.

What is the SMILES notation for (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one?

The canonical SMILES for (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one is C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1([C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1.

What is the InChIKey of (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one?

The InChIKey is VGUSEVULFSUIPA-QBNZYSKHSA-N. The full InChI is InChI=1S/C52H101NO5SSi4/c1-38(30-31-44(56-61(20,21)49(9,10)11)40(3)36-43-37-59-42(5)53-43)28-26-29-39(2)46(58-63(24,25)51(15,16)17)41(4)47(54)52(33-27-34-52)45(57-62(22,23)50(12,13)14)32-35-55-60(18,19)48(6,7)8/h30,36-37,39,41,44-46H,26-29,31-35H2,1-25H3/b38-30-,40-36+/t39-,41+,44-,45-,46-/m0/s1.

What are the key properties of (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one?

(2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one has a molecular weight of 964.79 g/mol, XLogP of 16.96, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one is sourced from PubChem (CID 87696042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).