(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

C22H31F3O6 — CID 70929938

IUPAC(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC(=O)[C@@H]1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C22H31F3O6/c1-12-7-6-8-15(22(23,24)25)9-10-16(14(3)26)31-18(28)11-17(27)21(4,5)20(30)13(2)19(12)29/h6-7,9,12-13,16-17,19,27,29H,8,10-11H2,1-5H3/b7-6+,15-9+/t12-,13+,16-,17-,19-/m0/s1
InChIKeyNGHDUTWKLDRUEA-ZLXOKYJQSA-N
MW448.48 g/mol
LogP3.31
Rot. Bonds1

About (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 70929938) has the molecular formula C22H31F3O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID70929938
Molecular FormulaC22H31F3O6
Molecular Weight448.48 g/mol
Exact Mass448.21
IUPAC Name(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC(=O)[C@@H]1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C22H31F3O6/c1-12-7-6-8-15(22(23,24)25)9-10-16(14(3)26)31-18(28)11-17(27)21(4,5)20(30)13(2)19(12)29/h6-7,9,12-13,16-17,19,27,29H,8,10-11H2,1-5H3/b7-6+,15-9+/t12-,13+,16-,17-,19-/m0/s1
InChIKeyNGHDUTWKLDRUEA-ZLXOKYJQSA-N
XLogP3.31
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 70929938) is (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC(=O)[C@@H]1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is NGHDUTWKLDRUEA-ZLXOKYJQSA-N. The full InChI is InChI=1S/C22H31F3O6/c1-12-7-6-8-15(22(23,24)25)9-10-16(14(3)26)31-18(28)11-17(27)21(4,5)20(30)13(2)19(12)29/h6-7,9,12-13,16-17,19,27,29H,8,10-11H2,1-5H3/b7-6+,15-9+/t12-,13+,16-,17-,19-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 448.48 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 70929938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).