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

C31H36O10 — CID 162928078

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

[(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate (PubChem CID 162928078) has the molecular formula C31H36O10 and a molecular weight of 568.62 g/mol. Its IUPAC name is [(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate
• PubChem CID: 162928078
• Molecular Formula: C31H36O10
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.23
• IUPAC Name: [(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate
• SMILES: CC(=O)O[C@H]1C[C@H](C)[C@@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1
• InChI: InChI=1S/C31H36O10/c1-17-15-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-11-8-7-9-12-20)16-21-25(31(17,30)41-29(21,4)5)40-28(35)22-13-10-14-36-22/h7-14,17,21,23-26H,15-16H2,1-6H3/t17-,21+,23-,24-,25+,26-,30-,31-/m0/s1
• InChIKey: CEKCSANPFZSVKO-OJLKKGEYSA-N
• XLogP: 4.51
• TPSA: 127.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate (CID 162928078) is [(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate.

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

The canonical SMILES for [(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate is CC(=O)O[C@H]1C[C@H](C)[C@@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1.

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

The InChIKey is CEKCSANPFZSVKO-OJLKKGEYSA-N. The full InChI is InChI=1S/C31H36O10/c1-17-15-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-11-8-7-9-12-20)16-21-25(31(17,30)41-29(21,4)5)40-28(35)22-13-10-14-36-22/h7-14,17,21,23-26H,15-16H2,1-6H3/t17-,21+,23-,24-,25+,26-,30-,31-/m0/s1.

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

[(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate has a molecular weight of 568.62 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate is sourced from PubChem (CID 162928078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).