3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one

C25H45F2NO7 — CID 143918678

About 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one

3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one (PubChem CID 143918678) has the molecular formula C25H45F2NO7 and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one.

Molecular Properties

• Compound Name: 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one
• PubChem CID: 143918678
• Molecular Formula: C25H45F2NO7
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.32
• IUPAC Name: 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one
• SMILES: C=C1CC(C(O)C(=O)CNC(CCC(F)(F)C(C)(C)C(O)CC(COC)OC)OC)OC(C)C1C
• InChI: InChI=1S/C25H45F2NO7/c1-15-11-20(35-17(3)16(15)2)23(31)19(29)13-28-22(34-8)9-10-25(26,27)24(4,5)21(30)12-18(33-7)14-32-6/h16-18,20-23,28,30-31H,1,9-14H2,2-8H3
• InChIKey: LQRBUSDGIBONAC-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 106.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one?

The IUPAC name of 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one (CID 143918678) is 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one.

What is the SMILES notation for 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one?

The canonical SMILES for 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one is C=C1CC(C(O)C(=O)CNC(CCC(F)(F)C(C)(C)C(O)CC(COC)OC)OC)OC(C)C1C.

What is the InChIKey of 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one?

The InChIKey is LQRBUSDGIBONAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45F2NO7/c1-15-11-20(35-17(3)16(15)2)23(31)19(29)13-28-22(34-8)9-10-25(26,27)24(4,5)21(30)12-18(33-7)14-32-6/h16-18,20-23,28,30-31H,1,9-14H2,2-8H3.

What are the key properties of 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one?

3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one has a molecular weight of 509.63 g/mol, XLogP of 2.70, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,4-difluoro-6-hydroxy-1,8,9-trimethoxy-5,5-dimethylnonyl)amino]-1-(5,6-dimethyl-4-methylideneoxan-2-yl)-1-hydroxypropan-2-one is sourced from PubChem (CID 143918678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).