[(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate

C44H48O12 — CID 15957465

About [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate

[(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (PubChem CID 15957465) has the molecular formula C44H48O12 and a molecular weight of 768.86 g/mol. Its IUPAC name is [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
• PubChem CID: 15957465
• Molecular Formula: C44H48O12
• Molecular Weight: 768.86 g/mol
• Exact Mass: 768.31
• IUPAC Name: [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
• SMILES: CC(=O)O[C@@]1([C@@H]2/C(C)=C(/O)[C@H](O)C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(Oc5ccccc5)cc4)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)COC1CCO
• InChI: InChI=1S/C44H48O12/c1-26-33(54-35(47)21-18-29-16-19-32(20-17-29)53-31-14-10-7-11-15-31)24-44(51)40(55-41(50)30-12-8-6-9-13-30)37(27(2)38(48)39(49)36(26)42(44,4)5)43(56-28(3)46)25-52-34(43)22-23-45/h6-21,33-34,37,39-40,45,48-49,51H,22-25H2,1-5H3/b21-18+,38-27+/t33-,34?,37+,39+,40-,43-,44+/m0/s1
• InChIKey: OEQJKQNFRKODSE-VXQZICSISA-N
• XLogP: 6.01
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.86
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?

The IUPAC name of [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (CID 15957465) is [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?

The canonical SMILES for [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is CC(=O)O[C@@]1([C@@H]2/C(C)=C(/O)[C@H](O)C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(Oc5ccccc5)cc4)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)COC1CCO.

What is the InChIKey of [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?

The InChIKey is OEQJKQNFRKODSE-VXQZICSISA-N. The full InChI is InChI=1S/C44H48O12/c1-26-33(54-35(47)21-18-29-16-19-32(20-17-29)53-31-14-10-7-11-15-31)24-44(51)40(55-41(50)30-12-8-6-9-13-30)37(27(2)38(48)39(49)36(26)42(44,4)5)43(56-28(3)46)25-52-34(43)22-23-45/h6-21,33-34,37,39-40,45,48-49,51H,22-25H2,1-5H3/b21-18+,38-27+/t33-,34?,37+,39+,40-,43-,44+/m0/s1.

What are the key properties of [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?

[(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate has a molecular weight of 768.86 g/mol, XLogP of 6.01, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4E,6R,9S)-3-[(3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5,6-trihydroxy-4,8,11,11-tetramethyl-9-[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is sourced from PubChem (CID 15957465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).