(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

C24H29F3O4 — CID 71763652

IUPAC(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESO=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CCc2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C24H29F3O4/c25-24(26,27)18-9-6-16(7-10-18)8-11-20-5-3-1-2-4-17-14-19(28)15-21(17)22(29)12-13-23(30)31-20/h2,4,6-7,9-10,12-13,17,19-22,28-29H,1,3,5,8,11,14-15H2/b4-2+,13-12+/t17-,19+,20-,21-,22-/m1/s1
InChIKeyBVKHRFLVYOCGMF-JDGPEGMASA-N
MW438.49 g/mol
LogP4.59
Rot. Bonds3

About (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 71763652) has the molecular formula C24H29F3O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID71763652
Molecular FormulaC24H29F3O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESO=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CCc2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C24H29F3O4/c25-24(26,27)18-9-6-16(7-10-18)8-11-20-5-3-1-2-4-17-14-19(28)15-21(17)22(29)12-13-23(30)31-20/h2,4,6-7,9-10,12-13,17,19-22,28-29H,1,3,5,8,11,14-15H2/b4-2+,13-12+/t17-,19+,20-,21-,22-/m1/s1
InChIKeyBVKHRFLVYOCGMF-JDGPEGMASA-N
XLogP4.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 71763652) is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is O=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CCc2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is BVKHRFLVYOCGMF-JDGPEGMASA-N. The full InChI is InChI=1S/C24H29F3O4/c25-24(26,27)18-9-6-16(7-10-18)8-11-20-5-3-1-2-4-17-14-19(28)15-21(17)22(29)12-13-23(30)31-20/h2,4,6-7,9-10,12-13,17,19-22,28-29H,1,3,5,8,11,14-15H2/b4-2+,13-12+/t17-,19+,20-,21-,22-/m1/s1.
What are the key properties of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 438.49 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 71763652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).