[(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C40H50O11 — CID 3011175

About [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 3011175) has the molecular formula C40H50O11 and a molecular weight of 706.83 g/mol. Its IUPAC name is [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 3011175
• Molecular Formula: C40H50O11
• Molecular Weight: 706.83 g/mol
• Exact Mass: 706.34
• IUPAC Name: [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CCc1cc(=O)c2cc(C(C)(C)C)c3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3
• InChI: InChI=1S/C40H50O11/c1-13-20-18-23(41)21-19-22(33(2,3)4)26-24(25(21)46-20)27(47-31(44)39-16-14-37(11,29(42)50-39)35(39,7)8)28(34(5,6)49-26)48-32(45)40-17-15-38(12,30(43)51-40)36(40,9)10/h18-19,27-28H,13-17H2,1-12H3/t27-,28-,37?,38?,39?,40?/m1/s1
• InChIKey: ZCBYRAMPJJUXJH-XPSNZWPJSA-N
• XLogP: 6.56
• TPSA: 144.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.83
LogP ≤ 5	6.56
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)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 3011175) is [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCc1cc(=O)c2cc(C(C)(C)C)c3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3.

What is the InChIKey of [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is ZCBYRAMPJJUXJH-XPSNZWPJSA-N. The full InChI is InChI=1S/C40H50O11/c1-13-20-18-23(41)21-19-22(33(2,3)4)26-24(25(21)46-20)27(47-31(44)39-16-14-37(11,29(42)50-39)35(39,7)8)28(34(5,6)49-26)48-32(45)40-17-15-38(12,30(43)51-40)36(40,9)10/h18-19,27-28H,13-17H2,1-12H3/t27-,28-,37?,38?,39?,40?/m1/s1.

What are the key properties of [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

[(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 706.83 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 3011175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).