[(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate

C37H52O10Si — CID 91151614

About [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate

[(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate (PubChem CID 91151614) has the molecular formula C37H52O10Si and a molecular weight of 684.90 g/mol. Its IUPAC name is [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate
• PubChem CID: 91151614
• Molecular Formula: C37H52O10Si
• Molecular Weight: 684.90 g/mol
• Exact Mass: 684.33
• IUPAC Name: [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate
• SMILES: CC[Si](CC)(CC)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)c3ccccc3)C3(O)CC=C(C)C([C@@H](OC(C)=O)C(=O)[C@@]12C)C3(C)C
• InChI: InChI=1S/C37H52O10Si/c1-10-48(11-2,12-3)47-26-20-27-36(21-43-27,46-24(6)39)30-32(45-33(41)25-16-14-13-15-17-25)37(42)19-18-22(4)28(34(37,7)8)29(44-23(5)38)31(40)35(26,30)9/h13-18,26-30,32,42H,10-12,19-21H2,1-9H3/t26?,27?,28?,29-,30?,32?,35+,36?,37?/m1/s1
• InChIKey: GRCYSNZPEBSXKQ-MAAPWPQSSA-N
• XLogP: 5.57
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.90
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate?

The IUPAC name of [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate (CID 91151614) is [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate.

What is the SMILES notation for [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate?

The canonical SMILES for [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate is CC[Si](CC)(CC)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)c3ccccc3)C3(O)CC=C(C)C([C@@H](OC(C)=O)C(=O)[C@@]12C)C3(C)C.

What is the InChIKey of [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate?

The InChIKey is GRCYSNZPEBSXKQ-MAAPWPQSSA-N. The full InChI is InChI=1S/C37H52O10Si/c1-10-48(11-2,12-3)47-26-20-27-36(21-43-27,46-24(6)39)30-32(45-33(41)25-16-14-13-15-17-25)37(42)19-18-22(4)28(34(37,7)8)29(44-23(5)38)31(40)35(26,30)9/h13-18,26-30,32,42H,10-12,19-21H2,1-9H3/t26?,27?,28?,29-,30?,32?,35+,36?,37?/m1/s1.

What are the key properties of [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate?

[(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate has a molecular weight of 684.90 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate is sourced from PubChem (CID 91151614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).