[(1R,2R,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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

C39H43NO12 — CID 57398890

About [(1R,2R,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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 57398890) has the molecular formula C39H43NO12 and a molecular weight of 717.77 g/mol. Its IUPAC name is [(1R,2R,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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: 57398890
• Molecular Formula: C39H43NO12
• Molecular Weight: 717.77 g/mol
• Exact Mass: 717.28
• IUPAC Name: [(1R,2R,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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(c3oc4ccccc4/c(=N\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/C39H43NO12/c1-33(2)28(49-32(44)39-17-15-37(8,30(42)52-39)35(39,5)6)27(48-31(43)38-16-14-36(7,29(41)51-38)34(38,3)4)24-22(50-33)18-21(46-9)23-25(40-45)19-12-10-11-13-20(19)47-26(23)24/h10-13,18,27-28,45H,14-17H2,1-9H3/b40-25+/t27-,28-,36?,37?,38?,39?/m1/s1
• InChIKey: OMCVPGKULQGQIO-RSFRHNFNSA-N
• XLogP: 5.80
• TPSA: 169.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.77
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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 57398890) is [(1R,2R,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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(c3oc4ccccc4/c(=N\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,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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 OMCVPGKULQGQIO-RSFRHNFNSA-N. The full InChI is InChI=1S/C39H43NO12/c1-33(2)28(49-32(44)39-17-15-37(8,30(42)52-39)35(39,5)6)27(48-31(43)38-16-14-36(7,29(41)51-38)34(38,3)4)24-22(50-33)18-21(46-9)23-25(40-45)19-12-10-11-13-20(19)47-26(23)24/h10-13,18,27-28,45H,14-17H2,1-9H3/b40-25+/t27-,28-,36?,37?,38?,39?/m1/s1.

What are the key properties of [(1R,2R,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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 717.77 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,7E)-7-hydroxyimino-6-methoxy-3,3-dimethyl-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 57398890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).