[4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C34H39Cl3O12 — CID 19000751

About [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 19000751) has the molecular formula C34H39Cl3O12 and a molecular weight of 746.03 g/mol. Its IUPAC name is [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 19000751
• Molecular Formula: C34H39Cl3O12
• Molecular Weight: 746.03 g/mol
• Exact Mass: 744.15
• IUPAC Name: [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)OC1C(=O)C2(C)C(OC(=O)OCC(Cl)(Cl)Cl)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CCC(C)=C1C2(C)C
• InChI: InChI=1S/C34H39Cl3O12/c1-17-12-13-33(43)27(48-28(41)20-10-8-7-9-11-20)25-31(6,26(40)24(46-18(2)38)23(17)30(33,4)5)21(47-29(42)45-16-34(35,36)37)14-22-32(25,15-44-22)49-19(3)39/h7-11,21-22,24-25,27,43H,12-16H2,1-6H3
• InChIKey: ZHWZNSMBBSZDAG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.03
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 19000751) is [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)OC1C(=O)C2(C)C(OC(=O)OCC(Cl)(Cl)Cl)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CCC(C)=C1C2(C)C.

What is the InChIKey of [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is ZHWZNSMBBSZDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl3O12/c1-17-12-13-33(43)27(48-28(41)20-10-8-7-9-11-20)25-31(6,26(40)24(46-18(2)38)23(17)30(33,4)5)21(47-29(42)45-16-34(35,36)37)14-22-32(25,15-44-22)49-19(3)39/h7-11,21-22,24-25,27,43H,12-16H2,1-6H3.

What are the key properties of [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 746.03 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 19000751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).