[(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-phenylsulfanylphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate

C44H48O11S — CID 15957464

IUPAC[(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-phenylsulfanylphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
SMILESCC(=O)O[C@@]1([C@@H]2/C(C)=C(/O)[C@H](O)C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(Sc5ccccc5)cc4)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)COC1CCO
InChIInChI=1S/C44H48O11S/c1-26-33(53-35(47)21-18-29-16-19-32(20-17-29)56-31-14-10-7-11-15-31)24-44(51)40(54-41(50)30-12-8-6-9-13-30)37(27(2)38(48)39(49)36(26)42(44,4)5)43(55-28(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
InChIKeyYORQDGUFRWDXRR-VXQZICSISA-N
MW784.92 g/mol
LogP6.37
Rot. Bonds11

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-phenylsulfanylphenyl)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-phenylsulfanylphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (PubChem CID 15957464) has the molecular formula C44H48O11S and a molecular weight of 784.92 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-phenylsulfanylphenyl)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-phenylsulfanylphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
PubChem CID15957464
Molecular FormulaC44H48O11S
Molecular Weight784.92 g/mol
Exact Mass784.29
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-phenylsulfanylphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
SMILESCC(=O)O[C@@]1([C@@H]2/C(C)=C(/O)[C@H](O)C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(Sc5ccccc5)cc4)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)COC1CCO
InChIInChI=1S/C44H48O11S/c1-26-33(53-35(47)21-18-29-16-19-32(20-17-29)56-31-14-10-7-11-15-31)24-44(51)40(54-41(50)30-12-8-6-9-13-30)37(27(2)38(48)39(49)36(26)42(44,4)5)43(55-28(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
InChIKeyYORQDGUFRWDXRR-VXQZICSISA-N
XLogP6.37
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

Analyze [(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-phenylsulfanylphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate with MolForge

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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-phenylsulfanylphenyl)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-phenylsulfanylphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (CID 15957464) 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-phenylsulfanylphenyl)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-phenylsulfanylphenyl)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-phenylsulfanylphenyl)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(Sc5ccccc5)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-phenylsulfanylphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?
The InChIKey is YORQDGUFRWDXRR-VXQZICSISA-N. The full InChI is InChI=1S/C44H48O11S/c1-26-33(53-35(47)21-18-29-16-19-32(20-17-29)56-31-14-10-7-11-15-31)24-44(51)40(54-41(50)30-12-8-6-9-13-30)37(27(2)38(48)39(49)36(26)42(44,4)5)43(55-28(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-phenylsulfanylphenyl)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-phenylsulfanylphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate has a molecular weight of 784.92 g/mol, XLogP of 6.37, 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-phenylsulfanylphenyl)prop-2-enoyl]oxy-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is sourced from PubChem (CID 15957464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).