[3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate

C42H47Cl3O12 — CID 20614438

About [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate

[3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate (PubChem CID 20614438) has the molecular formula C42H47Cl3O12 and a molecular weight of 850.19 g/mol. Its IUPAC name is [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate
• PubChem CID: 20614438
• Molecular Formula: C42H47Cl3O12
• Molecular Weight: 850.19 g/mol
• Exact Mass: 848.21
• IUPAC Name: [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate
• SMILES: CC(=O)OC12COC1CC(OC(=O)OC(Cl)(Cl)Cl)C(C)(C(=O)C(C)C1=C(C)C(OC(=O)/C=C/c3ccccc3)CC(O)(COC(=O)c3ccccc3)C1(C)C)C2C
• InChI: InChI=1S/C42H47Cl3O12/c1-24-30(54-33(47)19-18-28-14-10-8-11-15-28)21-40(51,22-53-36(49)29-16-12-9-13-17-29)38(5,6)34(24)25(2)35(48)39(7)26(3)41(56-27(4)46)23-52-32(41)20-31(39)55-37(50)57-42(43,44)45/h8-19,25-26,30-32,51H,20-23H2,1-7H3/b19-18+
• InChIKey: QTXPPTCXFFOAPS-VHEBQXMUSA-N
• XLogP: 7.75
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.19
LogP ≤ 5	7.75
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate?

The IUPAC name of [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate (CID 20614438) is [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate.

What is the SMILES notation for [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate?

The canonical SMILES for [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate is CC(=O)OC12COC1CC(OC(=O)OC(Cl)(Cl)Cl)C(C)(C(=O)C(C)C1=C(C)C(OC(=O)/C=C/c3ccccc3)CC(O)(COC(=O)c3ccccc3)C1(C)C)C2C.

What is the InChIKey of [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate?

The InChIKey is QTXPPTCXFFOAPS-VHEBQXMUSA-N. The full InChI is InChI=1S/C42H47Cl3O12/c1-24-30(54-33(47)19-18-28-14-10-8-11-15-28)21-40(51,22-53-36(49)29-16-12-9-13-17-29)38(5,6)34(24)25(2)35(48)39(7)26(3)41(56-27(4)46)23-52-32(41)20-31(39)55-37(50)57-42(43,44)45/h8-19,25-26,30-32,51H,20-23H2,1-7H3/b19-18+.

What are the key properties of [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate?

[3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 850.19 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 20614438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).