[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate

C36H40O7 — CID 44588924

IUPAC[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate
SMILESC/C1=C\[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](COC(=O)c4ccccc4)C[C@]3(OC(=O)/C=C/c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C36H40O7/c1-22-19-27-26(34(27,2)3)17-18-35(4)32(43-35)29-30(38)25(21-41-33(40)24-13-9-6-10-14-24)20-36(29,31(22)39)42-28(37)16-15-23-11-7-5-8-12-23/h5-16,19,25-27,29-30,32,38H,17-18,20-21H2,1-4H3/b16-15+,22-19+/t25-,26+,27-,29-,30+,32-,35-,36-/m1/s1
InChIKeyVPKGGTXXWCTUNI-VGSDHWDASA-N
MW584.71 g/mol
LogP5.57
Rot. Bonds6

About [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate

[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate (PubChem CID 44588924) has the molecular formula C36H40O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate
PubChem CID44588924
Molecular FormulaC36H40O7
Molecular Weight584.71 g/mol
Exact Mass584.28
IUPAC Name[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate
SMILESC/C1=C\[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](COC(=O)c4ccccc4)C[C@]3(OC(=O)/C=C/c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C36H40O7/c1-22-19-27-26(34(27,2)3)17-18-35(4)32(43-35)29-30(38)25(21-41-33(40)24-13-9-6-10-14-24)20-36(29,31(22)39)42-28(37)16-15-23-11-7-5-8-12-23/h5-16,19,25-27,29-30,32,38H,17-18,20-21H2,1-4H3/b16-15+,22-19+/t25-,26+,27-,29-,30+,32-,35-,36-/m1/s1
InChIKeyVPKGGTXXWCTUNI-VGSDHWDASA-N
XLogP5.57
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate?
The IUPAC name of [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate (CID 44588924) is [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate.
What is the SMILES notation for [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate is C/C1=C\[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](COC(=O)c4ccccc4)C[C@]3(OC(=O)/C=C/c3ccccc3)C1=O)C2(C)C.
What is the InChIKey of [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate?
The InChIKey is VPKGGTXXWCTUNI-VGSDHWDASA-N. The full InChI is InChI=1S/C36H40O7/c1-22-19-27-26(34(27,2)3)17-18-35(4)32(43-35)29-30(38)25(21-41-33(40)24-13-9-6-10-14-24)20-36(29,31(22)39)42-28(37)16-15-23-11-7-5-8-12-23/h5-16,19,25-27,29-30,32,38H,17-18,20-21H2,1-4H3/b16-15+,22-19+/t25-,26+,27-,29-,30+,32-,35-,36-/m1/s1.
What are the key properties of [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate?
[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate has a molecular weight of 584.71 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate is sourced from PubChem (CID 44588924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).