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

C16H21F3O4 — CID 71761860

IUPAC(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(trifluoromethyl)-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](C(F)(F)F)O1
InChIInChI=1S/C16H21F3O4/c17-16(18,19)14-5-3-1-2-4-10-8-11(20)9-12(10)13(21)6-7-15(22)23-14/h2,4,6-7,10-14,20-21H,1,3,5,8-9H2/b4-2+,7-6+/t10-,11+,12-,13-,14-/m1/s1
InChIKeyXNYHWEVYDZHFQM-OMKKRTLHSA-N
MW334.33 g/mol
LogP2.50
Rot. Bonds

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

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 71761860) has the molecular formula C16H21F3O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(trifluoromethyl)-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-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID71761860
Molecular FormulaC16H21F3O4
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(trifluoromethyl)-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](C(F)(F)F)O1
InChIInChI=1S/C16H21F3O4/c17-16(18,19)14-5-3-1-2-4-10-8-11(20)9-12(10)13(21)6-7-15(22)23-14/h2,4,6-7,10-14,20-21H,1,3,5,8-9H2/b4-2+,7-6+/t10-,11+,12-,13-,14-/m1/s1
InChIKeyXNYHWEVYDZHFQM-OMKKRTLHSA-N
XLogP2.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.50
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-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 71761860) is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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](C(F)(F)F)O1.
What is the InChIKey of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is XNYHWEVYDZHFQM-OMKKRTLHSA-N. The full InChI is InChI=1S/C16H21F3O4/c17-16(18,19)14-5-3-1-2-4-10-8-11(20)9-12(10)13(21)6-7-15(22)23-14/h2,4,6-7,10-14,20-21H,1,3,5,8-9H2/b4-2+,7-6+/t10-,11+,12-,13-,14-/m1/s1.
What are the key properties of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 334.33 g/mol, XLogP of 2.50, 0 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-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 71761860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).