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

C37H44O11 — CID 11365854

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

[(9R,10R)-8,8-dimethyl-4-oxo-2-propan-2-yl-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 11365854) has the molecular formula C37H44O11 and a molecular weight of 664.75 g/mol. Its IUPAC name is [(9R,10R)-8,8-dimethyl-4-oxo-2-propan-2-yl-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: [(9R,10R)-8,8-dimethyl-4-oxo-2-propan-2-yl-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 11365854
• Molecular Formula: C37H44O11
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.29
• IUPAC Name: [(9R,10R)-8,8-dimethyl-4-oxo-2-propan-2-yl-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CC(C)c1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O3
• InChI: InChI=1S/C37H44O11/c1-18(2)22-17-20(38)19-11-12-21-23(24(19)43-22)25(44-29(41)36-15-13-34(9,27(39)47-36)32(36,5)6)26(31(3,4)46-21)45-30(42)37-16-14-35(10,28(40)48-37)33(37,7)8/h11-12,17-18,25-26H,13-16H2,1-10H3/t25-,26-,34+,35+,36-,37-/m1/s1
• InChIKey: XHNIHZSHIRZSFA-LMRFVHNSSA-N
• XLogP: 5.83
• TPSA: 144.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.75
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)-8,8-dimethyl-4-oxo-2-propan-2-yl-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of [(9R,10R)-8,8-dimethyl-4-oxo-2-propan-2-yl-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 11365854) is [(9R,10R)-8,8-dimethyl-4-oxo-2-propan-2-yl-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

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

The canonical SMILES for [(9R,10R)-8,8-dimethyl-4-oxo-2-propan-2-yl-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(C)c1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O3.

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

The InChIKey is XHNIHZSHIRZSFA-LMRFVHNSSA-N. The full InChI is InChI=1S/C37H44O11/c1-18(2)22-17-20(38)19-11-12-21-23(24(19)43-22)25(44-29(41)36-15-13-34(9,27(39)47-36)32(36,5)6)26(31(3,4)46-21)45-30(42)37-16-14-35(10,28(40)48-37)33(37,7)8/h11-12,17-18,25-26H,13-16H2,1-10H3/t25-,26-,34+,35+,36-,37-/m1/s1.

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

[(9R,10R)-8,8-dimethyl-4-oxo-2-propan-2-yl-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 664.75 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10R)-8,8-dimethyl-4-oxo-2-propan-2-yl-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 11365854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).