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

C39H42O12 — CID 56970116

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

[(1R,2R)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 56970116) has the molecular formula C39H42O12 and a molecular weight of 702.75 g/mol. Its IUPAC name is [(1R,2R)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 56970116
• Molecular Formula: C39H42O12
• Molecular Weight: 702.75 g/mol
• Exact Mass: 702.27
• IUPAC Name: [(1R,2R)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: COc1cc2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2
• InChI: InChI=1S/C39H42O12/c1-33(2)28(48-32(44)39-17-15-37(8,30(42)51-39)35(39,5)6)27(47-31(43)38-16-14-36(7,29(41)50-38)34(38,3)4)24-22(49-33)18-21(45-9)23-25(40)19-12-10-11-13-20(19)46-26(23)24/h10-13,18,27-28H,14-17H2,1-9H3/t27-,28-,36+,37+,38-,39-/m1/s1
• InChIKey: KTFUVVLUGPZBSV-BNAGAOJLSA-N
• XLogP: 5.87
• TPSA: 153.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.75
LogP ≤ 5	5.87
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)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of [(1R,2R)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 56970116) is [(1R,2R)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

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

The canonical SMILES for [(1R,2R)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is COc1cc2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2.

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

The InChIKey is KTFUVVLUGPZBSV-BNAGAOJLSA-N. The full InChI is InChI=1S/C39H42O12/c1-33(2)28(48-32(44)39-17-15-37(8,30(42)51-39)35(39,5)6)27(47-31(43)38-16-14-36(7,29(41)50-38)34(38,3)4)24-22(49-33)18-21(45-9)23-25(40)19-12-10-11-13-20(19)46-26(23)24/h10-13,18,27-28H,14-17H2,1-9H3/t27-,28-,36+,37+,38-,39-/m1/s1.

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

[(1R,2R)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 702.75 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 56970116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).