[(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C39H41FO12 — CID 57398893

About [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 57398893) has the molecular formula C39H41FO12 and a molecular weight of 720.74 g/mol. Its IUPAC name is [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 57398893
• Molecular Formula: C39H41FO12
• Molecular Weight: 720.74 g/mol
• Exact Mass: 720.26
• IUPAC Name: [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: COc1cc2c(c3oc4c(F)cccc4c(=O)c13)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2
• InChI: InChI=1S/C39H41FO12/c1-33(2)28(49-32(45)39-16-14-37(8,30(43)52-39)35(39,5)6)27(48-31(44)38-15-13-36(7,29(42)51-38)34(38,3)4)23-21(50-33)17-20(46-9)22-24(41)18-11-10-12-19(40)25(18)47-26(22)23/h10-12,17,27-28H,13-16H2,1-9H3/t27-,28-,36?,37?,38?,39?/m1/s1
• InChIKey: YEMGKJCZJHUNIB-AHJTXCDRSA-N
• XLogP: 6.00
• TPSA: 153.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 57398893) is [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is COc1cc2c(c3oc4c(F)cccc4c(=O)c13)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2.

What is the InChIKey of [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is YEMGKJCZJHUNIB-AHJTXCDRSA-N. The full InChI is InChI=1S/C39H41FO12/c1-33(2)28(49-32(45)39-16-14-37(8,30(43)52-39)35(39,5)6)27(48-31(44)38-15-13-36(7,29(42)51-38)34(38,3)4)23-21(50-33)17-20(46-9)22-24(41)18-11-10-12-19(40)25(18)47-26(22)23/h10-12,17,27-28H,13-16H2,1-9H3/t27-,28-,36?,37?,38?,39?/m1/s1.

What are the key properties of [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

[(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 720.74 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 57398893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).