(4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C40H61NO6SSi — CID 177405121

About (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 177405121) has the molecular formula C40H61NO6SSi and a molecular weight of 712.08 g/mol. Its IUPAC name is (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 177405121
• Molecular Formula: C40H61NO6SSi
• Molecular Weight: 712.08 g/mol
• Exact Mass: 711.40
• IUPAC Name: (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: COc1ccc(CO[C@H]2CC(=O)OC(/C(C)=C/c3csc(C)n3)C/C=C\CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C2(C)C)cc1
• InChI: InChI=1S/C40H61NO6SSi/c1-27-17-15-13-14-16-18-34(28(2)23-32-26-48-30(4)41-32)46-36(42)24-35(45-25-31-19-21-33(44-10)22-20-31)40(8,9)38(43)29(3)37(27)47-49(11,12)39(5,6)7/h14,16,19-23,26-27,29,34-35,37H,13,15,17-18,24-25H2,1-12H3/b16-14-,28-23+/t27-,29-,34?,35-,37-/m0/s1
• InChIKey: CWTLMMHZULPZED-SWVZRMFMSA-N
• XLogP: 10.14
• TPSA: 83.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.08
LogP ≤ 5	10.14
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 (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 177405121) is (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is COc1ccc(CO[C@H]2CC(=O)OC(/C(C)=C/c3csc(C)n3)C/C=C\CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C2(C)C)cc1.

What is the InChIKey of (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is CWTLMMHZULPZED-SWVZRMFMSA-N. The full InChI is InChI=1S/C40H61NO6SSi/c1-27-17-15-13-14-16-18-34(28(2)23-32-26-48-30(4)41-32)46-36(42)24-35(45-25-31-19-21-33(44-10)22-20-31)40(8,9)38(43)29(3)37(27)47-49(11,12)39(5,6)7/h14,16,19-23,26-27,29,34-35,37H,13,15,17-18,24-25H2,1-12H3/b16-14-,28-23+/t27-,29-,34?,35-,37-/m0/s1.

What are the key properties of (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

(4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 712.08 g/mol, XLogP of 10.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 177405121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).