[(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C38H46O11 — CID 71588694

About [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 71588694) has the molecular formula C38H46O11 and a molecular weight of 678.78 g/mol. Its IUPAC name is [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 71588694
• Molecular Formula: C38H46O11
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.30
• IUPAC Name: [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CCc1cc(=O)c2c(CC)cc3c(c2o1)[C@@H](OC(=O)C12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CC[C@](C)(C(=O)O1)C2(C)C)C(C)(C)O3
• InChI: InChI=1S/C38H46O11/c1-11-19-17-22-24(25-23(19)21(39)18-20(12-2)44-25)26(45-30(42)37-15-13-35(9,28(40)48-37)33(37,5)6)27(32(3,4)47-22)46-31(43)38-16-14-36(10,29(41)49-38)34(38,7)8/h17-18,26-27H,11-16H2,1-10H3/t26-,27-,35+,36-,37?,38?/m1/s1
• InChIKey: TZKNDZFPMACNRF-PWPOLMQDSA-N
• XLogP: 5.83
• TPSA: 144.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 71588694) is [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCc1cc(=O)c2c(CC)cc3c(c2o1)[C@@H](OC(=O)C12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CC[C@](C)(C(=O)O1)C2(C)C)C(C)(C)O3.

What is the InChIKey of [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is TZKNDZFPMACNRF-PWPOLMQDSA-N. The full InChI is InChI=1S/C38H46O11/c1-11-19-17-22-24(25-23(19)21(39)18-20(12-2)44-25)26(45-30(42)37-15-13-35(9,28(40)48-37)33(37,5)6)27(32(3,4)47-22)46-31(43)38-16-14-36(10,29(41)49-38)34(38,7)8/h17-18,26-27H,11-16H2,1-10H3/t26-,27-,35+,36-,37?,38?/m1/s1.

What are the key properties of [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

[(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 678.78 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10R)-2,5-diethyl-8,8-dimethyl-4-oxo-9-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 71588694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).