[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate

C26H31F3O11 — CID 11433129

About [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate

[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate (PubChem CID 11433129) has the molecular formula C26H31F3O11 and a molecular weight of 576.52 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
• PubChem CID: 11433129
• Molecular Formula: C26H31F3O11
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.18
• IUPAC Name: [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
• SMILES: CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H31F3O11/c1-12(30)36-16-11-23(5,34)25-18(39-21(33)26(27,28)29)14(22(3,4)40-25)10-17(24(25,6)19(16)37-13(2)31)38-20(32)15-8-7-9-35-15/h7-9,14,16-19,34H,10-11H2,1-6H3/t14-,16+,17+,18-,19+,23+,24-,25+/m1/s1
• InChIKey: CCWVECXEROQWBX-LXQKFGJHSA-N
• XLogP: 2.87
• TPSA: 147.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
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 [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?

The IUPAC name of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate (CID 11433129) is [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate.

What is the SMILES notation for [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?

The canonical SMILES for [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate is CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(F)(F)F.

What is the InChIKey of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?

The InChIKey is CCWVECXEROQWBX-LXQKFGJHSA-N. The full InChI is InChI=1S/C26H31F3O11/c1-12(30)36-16-11-23(5,34)25-18(39-21(33)26(27,28)29)14(22(3,4)40-25)10-17(24(25,6)19(16)37-13(2)31)38-20(32)15-8-7-9-35-15/h7-9,14,16-19,34H,10-11H2,1-6H3/t14-,16+,17+,18-,19+,23+,24-,25+/m1/s1.

What are the key properties of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?

[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate has a molecular weight of 576.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate is sourced from PubChem (CID 11433129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).