[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

C29H40F6N2O9 — CID 90270597

About [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 90270597) has the molecular formula C29H40F6N2O9 and a molecular weight of 674.63 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
• PubChem CID: 90270597
• Molecular Formula: C29H40F6N2O9
• Molecular Weight: 674.63 g/mol
• Exact Mass: 674.26
• IUPAC Name: [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@H]2CCC[C@H](OCCCC(F)(F)F)[C@@H](OCCCC(F)(F)F)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
• InChI: InChI=1S/C29H40F6N2O9/c1-17(2)26(39)45-16-44-24-20(41-4)10-13-36-22(24)25(38)37-19-8-5-9-21(42-14-6-11-28(30,31)32)23(18(3)46-27(19)40)43-15-7-12-29(33,34)35/h10,13,17-19,21,23H,5-9,11-12,14-16H2,1-4H3,(H,37,38)/t18-,19-,21-,23-/m0/s1
• InChIKey: CJYRDGCPHDFFFL-YDWJEQILSA-N
• XLogP: 5.30
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?

The IUPAC name of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 90270597) is [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2CCC[C@H](OCCCC(F)(F)F)[C@@H](OCCCC(F)(F)F)[C@H](C)OC2=O)c1OCOC(=O)C(C)C.

What is the InChIKey of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?

The InChIKey is CJYRDGCPHDFFFL-YDWJEQILSA-N. The full InChI is InChI=1S/C29H40F6N2O9/c1-17(2)26(39)45-16-44-24-20(41-4)10-13-36-22(24)25(38)37-19-8-5-9-21(42-14-6-11-28(30,31)32)23(18(3)46-27(19)40)43-15-7-12-29(33,34)35/h10,13,17-19,21,23H,5-9,11-12,14-16H2,1-4H3,(H,37,38)/t18-,19-,21-,23-/m0/s1.

What are the key properties of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?

[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 674.63 g/mol, XLogP of 5.30, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 90270597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).