(2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one

C24H42F2O4Si — CID 102166927

About (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one

(2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one (PubChem CID 102166927) has the molecular formula C24H42F2O4Si and a molecular weight of 460.68 g/mol. Its IUPAC name is (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one
• PubChem CID: 102166927
• Molecular Formula: C24H42F2O4Si
• Molecular Weight: 460.68 g/mol
• Exact Mass: 460.28
• IUPAC Name: (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one
• SMILES: CO[C@@H]([C@H](C)[C@@H](C[C@@H]1OC(=O)C=CC1(F)F)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC=C(C)C
• InChI: InChI=1S/C24H42F2O4Si/c1-16(2)11-12-17(3)22(28-8)18(4)19(30-31(9,10)23(5,6)7)15-20-24(25,26)14-13-21(27)29-20/h11,13-14,17-20,22H,12,15H2,1-10H3/t17-,18+,19+,20-,22+/m0/s1
• InChIKey: XNNQOIOSZHKDMP-GXQSQTKBSA-N
• XLogP: 6.53
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one?

The IUPAC name of (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one (CID 102166927) is (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one.

What is the SMILES notation for (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one?

The canonical SMILES for (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one is CO[C@@H]([C@H](C)[C@@H](C[C@@H]1OC(=O)C=CC1(F)F)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC=C(C)C.

What is the InChIKey of (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one?

The InChIKey is XNNQOIOSZHKDMP-GXQSQTKBSA-N. The full InChI is InChI=1S/C24H42F2O4Si/c1-16(2)11-12-17(3)22(28-8)18(4)19(30-31(9,10)23(5,6)7)15-20-24(25,26)14-13-21(27)29-20/h11,13-14,17-20,22H,12,15H2,1-10H3/t17-,18+,19+,20-,22+/m0/s1.

What are the key properties of (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one?

(2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one has a molecular weight of 460.68 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one is sourced from PubChem (CID 102166927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).