(4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal

C25H41FNO8P — CID 134544600

About (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal

(4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal (PubChem CID 134544600) has the molecular formula C25H41FNO8P and a molecular weight of 533.57 g/mol. Its IUPAC name is (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal.

Molecular Properties

• Compound Name: (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal
• PubChem CID: 134544600
• Molecular Formula: C25H41FNO8P
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.26
• IUPAC Name: (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal
• SMILES: CO[C@](C)(CC(C)(F)C=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C25H41FNO8P/c1-14-11-17(27(8)9)19(36-30)22(32-14)33-20(25(7,31-10)12-24(6,26)13-28)15(2)18-16(3)21(29)35-23(4,5)34-18/h13-15,17,19-20,22H,11-12H2,1-10H3/t14?,15-,17?,19?,20+,22-,24?,25+/m0/s1
• InChIKey: BMCAKTPVIFBFEQ-ZCASYYCJSA-N
• XLogP: 4.04
• TPSA: 100.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

The IUPAC name of (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal (CID 134544600) is (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal.

What is the SMILES notation for (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

The canonical SMILES for (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal is CO[C@](C)(CC(C)(F)C=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.

What is the InChIKey of (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

The InChIKey is BMCAKTPVIFBFEQ-ZCASYYCJSA-N. The full InChI is InChI=1S/C25H41FNO8P/c1-14-11-17(27(8)9)19(36-30)22(32-14)33-20(25(7,31-10)12-24(6,26)13-28)15(2)18-16(3)21(29)35-23(4,5)34-18/h13-15,17,19-20,22H,11-12H2,1-10H3/t14?,15-,17?,19?,20+,22-,24?,25+/m0/s1.

What are the key properties of (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

(4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal has a molecular weight of 533.57 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6R)-5-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal is sourced from PubChem (CID 134544600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).