[(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate

C36H40O6 — CID 163641692

IUPAC[(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@H](/C=C/CCC[C@H](C)OC(=O)/C=C/[C@H]3OC(=O)/C=C/c3cccc(C)c3)C2)c1
InChIInChI=1S/C36H40O6/c1-25-9-7-12-28(21-25)15-18-35(38)41-31-23-30-14-6-4-5-11-27(3)40-34(37)20-17-33(32(30)24-31)42-36(39)19-16-29-13-8-10-26(2)22-29/h6-10,12-22,27,30-33H,4-5,11,23-24H2,1-3H3/b14-6+,18-15+,19-16+,20-17+/t27-,30+,31-,32+,33+/m0/s1
InChIKeyVJKOVZMXSCNKSK-OOLBMWGJSA-N
MW568.71 g/mol
LogP7.11
Rot. Bonds6

About [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate

[(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 163641692) has the molecular formula C36H40O6 and a molecular weight of 568.71 g/mol. Its IUPAC name is [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID163641692
Molecular FormulaC36H40O6
Molecular Weight568.71 g/mol
Exact Mass568.28
IUPAC Name[(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@H](/C=C/CCC[C@H](C)OC(=O)/C=C/[C@H]3OC(=O)/C=C/c3cccc(C)c3)C2)c1
InChIInChI=1S/C36H40O6/c1-25-9-7-12-28(21-25)15-18-35(38)41-31-23-30-14-6-4-5-11-27(3)40-34(37)20-17-33(32(30)24-31)42-36(39)19-16-29-13-8-10-26(2)22-29/h6-10,12-22,27,30-33H,4-5,11,23-24H2,1-3H3/b14-6+,18-15+,19-16+,20-17+/t27-,30+,31-,32+,33+/m0/s1
InChIKeyVJKOVZMXSCNKSK-OOLBMWGJSA-N
XLogP7.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate with MolForge

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Related Compounds

[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-phenylprop-2-enoate
CID 71813686
[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 163429951
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 163429952
[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 163526200
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 163526201
[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 163694794
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 163694795
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 71763648
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 71763649
[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 163641690
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 163641691
[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (E)-3-phenylprop-2-enoate
CID 164024013

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 163641692) is [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@H](/C=C/CCC[C@H](C)OC(=O)/C=C/[C@H]3OC(=O)/C=C/c3cccc(C)c3)C2)c1.
What is the InChIKey of [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is VJKOVZMXSCNKSK-OOLBMWGJSA-N. The full InChI is InChI=1S/C36H40O6/c1-25-9-7-12-28(21-25)15-18-35(38)41-31-23-30-14-6-4-5-11-27(3)40-34(37)20-17-33(32(30)24-31)42-36(39)19-16-29-13-8-10-26(2)22-29/h6-10,12-22,27,30-33H,4-5,11,23-24H2,1-3H3/b14-6+,18-15+,19-16+,20-17+/t27-,30+,31-,32+,33+/m0/s1.
What are the key properties of [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 568.71 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 163641692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).