(E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide

C31H38F17NO6Si — CID 23930500

About (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide

(E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide (PubChem CID 23930500) has the molecular formula C31H38F17NO6Si and a molecular weight of 871.70 g/mol. Its IUPAC name is (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide.

Molecular Properties

• Compound Name: (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide
• PubChem CID: 23930500
• Molecular Formula: C31H38F17NO6Si
• Molecular Weight: 871.70 g/mol
• Exact Mass: 871.22
• IUPAC Name: (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide
• SMILES: CO[C@H](C/C=C/C(=O)NO)[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/C31H38F17NO6Si/c1-17(2)56(18(3)4,55-15-14-54-20-11-9-19(10-12-20)23(51)21(53-5)7-6-8-22(50)49-52)16-13-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h6,8-12,17-18,21,23,51-52H,7,13-16H2,1-5H3,(H,49,50)/b8-6+/t21-,23-/m1/s1
• InChIKey: TWKROSZPGIBZKY-UGISWMBRSA-N
• XLogP: 9.75
• TPSA: 97.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.70
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	3
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide?

The IUPAC name of (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide (CID 23930500) is (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide.

What is the SMILES notation for (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide?

The canonical SMILES for (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide is CO[C@H](C/C=C/C(=O)NO)[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 (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide?

The InChIKey is TWKROSZPGIBZKY-UGISWMBRSA-N. The full InChI is InChI=1S/C31H38F17NO6Si/c1-17(2)56(18(3)4,55-15-14-54-20-11-9-19(10-12-20)23(51)21(53-5)7-6-8-22(50)49-52)16-13-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h6,8-12,17-18,21,23,51-52H,7,13-16H2,1-5H3,(H,49,50)/b8-6+/t21-,23-/m1/s1.

What are the key properties of (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide?

(E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide has a molecular weight of 871.70 g/mol, XLogP of 9.75, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5R,6R)-6-[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]-N,6-dihydroxy-5-methoxyhex-2-enamide is sourced from PubChem (CID 23930500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).