[(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

C25H30O5 — CID 71813686

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-phenylprop-2-enoate
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)/C=C/c3ccccc3)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C25H30O5/c1-18-8-4-2-7-11-20-16-21(17-22(20)23(26)13-15-24(27)29-18)30-25(28)14-12-19-9-5-3-6-10-19/h3,5-7,9-15,18,20-23,26H,2,4,8,16-17H2,1H3/b11-7+,14-12+,15-13+/t18-,20+,21-,22+,23+/m0/s1
InChIKeyCIOLWLWWLXBHIF-BJWCAETRSA-N
MW410.51 g/mol
LogP4.23
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-phenylprop-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-phenylprop-2-enoate (PubChem CID 71813686) has the molecular formula C25H30O5 and a molecular weight of 410.51 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-phenylprop-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-phenylprop-2-enoate
PubChem CID71813686
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
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-phenylprop-2-enoate
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)/C=C/c3ccccc3)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C25H30O5/c1-18-8-4-2-7-11-20-16-21(17-22(20)23(26)13-15-24(27)29-18)30-25(28)14-12-19-9-5-3-6-10-19/h3,5-7,9-15,18,20-23,26H,2,4,8,16-17H2,1H3/b11-7+,14-12+,15-13+/t18-,20+,21-,22+,23+/m0/s1
InChIKeyCIOLWLWWLXBHIF-BJWCAETRSA-N
XLogP4.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.23
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-phenylprop-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-phenylprop-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-phenylprop-2-enoate (CID 71813686) 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-phenylprop-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-phenylprop-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-phenylprop-2-enoate is C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)/C=C/c3ccccc3)C[C@H]2[C@H](O)/C=C/C(=O)O1.
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-phenylprop-2-enoate?
The InChIKey is CIOLWLWWLXBHIF-BJWCAETRSA-N. The full InChI is InChI=1S/C25H30O5/c1-18-8-4-2-7-11-20-16-21(17-22(20)23(26)13-15-24(27)29-18)30-25(28)14-12-19-9-5-3-6-10-19/h3,5-7,9-15,18,20-23,26H,2,4,8,16-17H2,1H3/b11-7+,14-12+,15-13+/t18-,20+,21-,22+,23+/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-phenylprop-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-phenylprop-2-enoate has a molecular weight of 410.51 g/mol, XLogP of 4.23, 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-phenylprop-2-enoate is sourced from PubChem (CID 71813686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).