[(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate

C31H36O7 — CID 59467121

About [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate

[(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate (PubChem CID 59467121) has the molecular formula C31H36O7 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate.

Molecular Properties

• Compound Name: [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate
• PubChem CID: 59467121
• Molecular Formula: C31H36O7
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.25
• IUPAC Name: [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate
• SMILES: COc1cc(C)c2c(c1)C1CC1C[C@H]1OC(C)(C)O[C@@H]1C(OC(=O)c1ccccc1)/C=C\C[C@H](C)OC2=O
• InChI: InChI=1S/C31H36O7/c1-18-14-22(34-5)17-24-23-15-21(23)16-26-28(38-31(3,4)37-26)25(36-29(32)20-11-7-6-8-12-20)13-9-10-19(2)35-30(33)27(18)24/h6-9,11-14,17,19,21,23,25-26,28H,10,15-16H2,1-5H3/b13-9-/t19-,21?,23?,25?,26+,28+/m0/s1
• InChIKey: LQUACVKPMSTHNL-DYTPCCAFSA-N
• XLogP: 5.75
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate?

The IUPAC name of [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate (CID 59467121) is [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate.

What is the SMILES notation for [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate?

The canonical SMILES for [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate is COc1cc(C)c2c(c1)C1CC1C[C@H]1OC(C)(C)O[C@@H]1C(OC(=O)c1ccccc1)/C=C\C[C@H](C)OC2=O.

What is the InChIKey of [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate?

The InChIKey is LQUACVKPMSTHNL-DYTPCCAFSA-N. The full InChI is InChI=1S/C31H36O7/c1-18-14-22(34-5)17-24-23-15-21(23)16-26-28(38-31(3,4)37-26)25(36-29(32)20-11-7-6-8-12-20)13-9-10-19(2)35-30(33)27(18)24/h6-9,11-14,17,19,21,23,25-26,28H,10,15-16H2,1-5H3/b13-9-/t19-,21?,23?,25?,26+,28+/m0/s1.

What are the key properties of [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate?

[(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate has a molecular weight of 520.62 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate is sourced from PubChem (CID 59467121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).