[(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate

C40H48O12 — CID 162986124

About [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate

[(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate (PubChem CID 162986124) has the molecular formula C40H48O12 and a molecular weight of 720.81 g/mol. Its IUPAC name is [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate
• PubChem CID: 162986124
• Molecular Formula: C40H48O12
• Molecular Weight: 720.81 g/mol
• Exact Mass: 720.31
• IUPAC Name: [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate
• SMILES: COC(=O)C[C@H]1[C@@](C)(C2=C(C)[C@@H](c3ccoc3)C[C@@H]2OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H]23
• InChI: InChI=1S/C40H48O12/c1-21-27(26-14-15-47-19-26)16-28(49-22(2)41)33(21)40(7)29(17-32(44)46-8)39(6)31(51-24(4)43)18-30(50-23(3)42)38(5)20-48-34(35(38)39)36(40)52-37(45)25-12-10-9-11-13-25/h9-15,19,27-31,34-36H,16-18,20H2,1-8H3/t27-,28-,29+,30+,31-,34+,35-,36-,38+,39-,40-/m0/s1
• InChIKey: NOANSNPNWFTAEY-DEGHYJQZSA-N
• XLogP: 5.73
• TPSA: 153.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.81
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate?

The IUPAC name of [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate (CID 162986124) is [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate.

What is the SMILES notation for [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate?

The canonical SMILES for [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate is COC(=O)C[C@H]1[C@@](C)(C2=C(C)[C@@H](c3ccoc3)C[C@@H]2OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H]23.

What is the InChIKey of [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate?

The InChIKey is NOANSNPNWFTAEY-DEGHYJQZSA-N. The full InChI is InChI=1S/C40H48O12/c1-21-27(26-14-15-47-19-26)16-28(49-22(2)41)33(21)40(7)29(17-32(44)46-8)39(6)31(51-24(4)43)18-30(50-23(3)42)38(5)20-48-34(35(38)39)36(40)52-37(45)25-12-10-9-11-13-25/h9-15,19,27-31,34-36H,16-18,20H2,1-8H3/t27-,28-,29+,30+,31-,34+,35-,36-,38+,39-,40-/m0/s1.

What are the key properties of [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate?

[(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate has a molecular weight of 720.81 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate is sourced from PubChem (CID 162986124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).