[(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

C25H29FO5 — CID 163429952

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-(4-fluorophenyl)prop-2-enoate
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)/C=C/c3ccc(F)cc3)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C25H29FO5/c1-17-5-3-2-4-6-19-15-21(16-22(19)23(27)12-14-24(28)30-17)31-25(29)13-9-18-7-10-20(26)11-8-18/h4,6-14,17,19,21-23,27H,2-3,5,15-16H2,1H3/b6-4+,13-9+,14-12+/t17-,19+,21-,22+,23+/m0/s1
InChIKeyMKRKJJUSSXCMAM-GLVSZSNOSA-N
MW428.50 g/mol
LogP4.37
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-(4-fluorophenyl)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-(4-fluorophenyl)prop-2-enoate (PubChem CID 163429952) has the molecular formula C25H29FO5 and a molecular weight of 428.50 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-(4-fluorophenyl)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-(4-fluorophenyl)prop-2-enoate
PubChem CID163429952
Molecular FormulaC25H29FO5
Molecular Weight428.50 g/mol
Exact Mass428.20
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-(4-fluorophenyl)prop-2-enoate
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)/C=C/c3ccc(F)cc3)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C25H29FO5/c1-17-5-3-2-4-6-19-15-21(16-22(19)23(27)12-14-24(28)30-17)31-25(29)13-9-18-7-10-20(26)11-8-18/h4,6-14,17,19,21-23,27H,2-3,5,15-16H2,1H3/b6-4+,13-9+,14-12+/t17-,19+,21-,22+,23+/m0/s1
InChIKeyMKRKJJUSSXCMAM-GLVSZSNOSA-N
XLogP4.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.37
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-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)prop-2-enoate (CID 163429952) 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-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)prop-2-enoate is C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)/C=C/c3ccc(F)cc3)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-(4-fluorophenyl)prop-2-enoate?
The InChIKey is MKRKJJUSSXCMAM-GLVSZSNOSA-N. The full InChI is InChI=1S/C25H29FO5/c1-17-5-3-2-4-6-19-15-21(16-22(19)23(27)12-14-24(28)30-17)31-25(29)13-9-18-7-10-20(26)11-8-18/h4,6-14,17,19,21-23,27H,2-3,5,15-16H2,1H3/b6-4+,13-9+,14-12+/t17-,19+,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-(4-fluorophenyl)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-(4-fluorophenyl)prop-2-enoate has a molecular weight of 428.50 g/mol, XLogP of 4.37, 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-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 163429952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).