[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate

C26H35F3N2O8 — CID 123279741

About [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate

[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate (PubChem CID 123279741) has the molecular formula C26H35F3N2O8 and a molecular weight of 560.57 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate
• PubChem CID: 123279741
• Molecular Formula: C26H35F3N2O8
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.23
• IUPAC Name: [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate
• SMILES: COc1ccnc(C(=O)N[C@H]2CCC[C@H](OCC(C)C)[C@@H](OCC=CC(F)(F)F)[C@H](C)OC2=O)c1OC(C)=O
• InChI: InChI=1S/C26H35F3N2O8/c1-15(2)14-37-20-9-6-8-18(25(34)38-16(3)22(20)36-13-7-11-26(27,28)29)31-24(33)21-23(39-17(4)32)19(35-5)10-12-30-21/h7,10-12,15-16,18,20,22H,6,8-9,13-14H2,1-5H3,(H,31,33)/t16-,18-,20-,22-/m0/s1
• InChIKey: SDJFKKPVGALHDY-UZSDIVCKSA-N
• XLogP: 3.77
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate?

The IUPAC name of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate (CID 123279741) is [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate.

What is the SMILES notation for [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate?

The canonical SMILES for [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate is COc1ccnc(C(=O)N[C@H]2CCC[C@H](OCC(C)C)[C@@H](OCC=CC(F)(F)F)[C@H](C)OC2=O)c1OC(C)=O.

What is the InChIKey of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate?

The InChIKey is SDJFKKPVGALHDY-UZSDIVCKSA-N. The full InChI is InChI=1S/C26H35F3N2O8/c1-15(2)14-37-20-9-6-8-18(25(34)38-16(3)22(20)36-13-7-11-26(27,28)29)31-24(33)21-23(39-17(4)32)19(35-5)10-12-30-21/h7,10-12,15-16,18,20,22H,6,8-9,13-14H2,1-5H3,(H,31,33)/t16-,18-,20-,22-/m0/s1.

What are the key properties of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate?

[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate has a molecular weight of 560.57 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl] acetate is sourced from PubChem (CID 123279741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).