[(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

C32H38O9 — CID 90833514

About [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

[(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (PubChem CID 90833514) has the molecular formula C32H38O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

Molecular Properties

• Compound Name: [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• PubChem CID: 90833514
• Molecular Formula: C32H38O9
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.25
• IUPAC Name: [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• SMILES: COCOc1cc(OC)cc2c1C(=O)O[C@@H](C)[C@H](C)C=CC(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1CC=C2
• InChI: InChI=1S/C32H38O9/c1-20-15-16-25(39-30(33)22-11-8-7-9-12-22)29-26(40-32(3,4)41-29)14-10-13-23-17-24(36-6)18-27(37-19-35-5)28(23)31(34)38-21(20)2/h7-13,15-18,20-21,25-26,29H,14,19H2,1-6H3/t20-,21+,25?,26+,29?/m1/s1
• InChIKey: HVHZURUUNGFAID-WFIUJZHSSA-N
• XLogP: 5.58
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The IUPAC name of [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (CID 90833514) is [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

What is the SMILES notation for [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The canonical SMILES for [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is COCOc1cc(OC)cc2c1C(=O)O[C@@H](C)[C@H](C)C=CC(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1CC=C2.

What is the InChIKey of [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The InChIKey is HVHZURUUNGFAID-WFIUJZHSSA-N. The full InChI is InChI=1S/C32H38O9/c1-20-15-16-25(39-30(33)22-11-8-7-9-12-22)29-26(40-32(3,4)41-29)14-10-13-23-17-24(36-6)18-27(37-19-35-5)28(23)31(34)38-21(20)2/h7-13,15-18,20-21,25-26,29H,14,19H2,1-6H3/t20-,21+,25?,26+,29?/m1/s1.

What are the key properties of [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

[(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate has a molecular weight of 566.65 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is sourced from PubChem (CID 90833514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).