ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate

C36H45F17O6Si — CID 23874681

About ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate

ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate (PubChem CID 23874681) has the molecular formula C36H45F17O6Si and a molecular weight of 924.80 g/mol. Its IUPAC name is ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate
• PubChem CID: 23874681
• Molecular Formula: C36H45F17O6Si
• Molecular Weight: 924.80 g/mol
• Exact Mass: 924.27
• IUPAC Name: ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate
• SMILES: CCOC(=O)/C=C(C)/C=C/C[C@H](OC)[C@@H](O)c1ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C36H45F17O6Si/c1-8-57-27(54)20-23(6)10-9-11-26(56-7)28(55)24-12-14-25(15-13-24)58-17-18-59-60(21(2)3,22(4)5)19-16-29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)53/h9-10,12-15,20-22,26,28,55H,8,11,16-19H2,1-7H3/b10-9+,23-20+/t26-,28-/m0/s1
• InChIKey: JAHAJTUAYVGDAT-RXOWLPJHSA-N
• XLogP: 11.75
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.80
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate?

The IUPAC name of ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate (CID 23874681) is ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/C[C@H](OC)[C@@H](O)c1ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1.

What is the InChIKey of ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate?

The InChIKey is JAHAJTUAYVGDAT-RXOWLPJHSA-N. The full InChI is InChI=1S/C36H45F17O6Si/c1-8-57-27(54)20-23(6)10-9-11-26(56-7)28(55)24-12-14-25(15-13-24)58-17-18-59-60(21(2)3,22(4)5)19-16-29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)53/h9-10,12-15,20-22,26,28,55H,8,11,16-19H2,1-7H3/b10-9+,23-20+/t26-,28-/m0/s1.

What are the key properties of ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate?

ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate has a molecular weight of 924.80 g/mol, XLogP of 11.75, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate is sourced from PubChem (CID 23874681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).