[(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

C26H32O5 — CID 163641691

IUPAC[(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
SMILESCc1cccc(/C=C/C(=O)O[C@@H]2C[C@H]3[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]3C2)c1
InChIInChI=1S/C26H32O5/c1-18-7-6-9-20(15-18)11-13-26(29)31-22-16-21-10-5-3-4-8-19(2)30-25(28)14-12-24(27)23(21)17-22/h5-7,9-15,19,21-24,27H,3-4,8,16-17H2,1-2H3/b10-5+,13-11+,14-12+/t19-,21+,22-,23+,24+/m0/s1
InChIKeySCWYIZCHVFVJOH-DXJXPIQXSA-N
MW424.54 g/mol
LogP4.54
Rot. Bonds3

About [(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

[(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 (PubChem CID 163641691) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163641691
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name[(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
SMILESCc1cccc(/C=C/C(=O)O[C@@H]2C[C@H]3[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]3C2)c1
InChIInChI=1S/C26H32O5/c1-18-7-6-9-20(15-18)11-13-26(29)31-22-16-21-10-5-3-4-8-19(2)30-25(28)14-12-24(27)23(21)17-22/h5-7,9-15,19,21-24,27H,3-4,8,16-17H2,1-2H3/b10-5+,13-11+,14-12+/t19-,21+,22-,23+,24+/m0/s1
InChIKeySCWYIZCHVFVJOH-DXJXPIQXSA-N
XLogP4.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cccc(/C=C/C(=O)O[C@@H]2C[C@H]3[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]3C2)c1.
What is the InChIKey of [(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?
The InChIKey is SCWYIZCHVFVJOH-DXJXPIQXSA-N. The full InChI is InChI=1S/C26H32O5/c1-18-7-6-9-20(15-18)11-13-26(29)31-22-16-21-10-5-3-4-8-19(2)30-25(28)14-12-24(27)23(21)17-22/h5-7,9-15,19,21-24,27H,3-4,8,16-17H2,1-2H3/b10-5+,13-11+,14-12+/t19-,21+,22-,23+,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 424.54 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163641691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).