(10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one

C29H41F3N2O3S — CID 67559504

IUPAC(10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one
SMILESC=C1CCC(C)(C)C(=O)C(C)C(O)C(C)/C=C/C/C(C(F)(F)F)=C\CC(/C(C)=C/c2csc(CNC)n2)O1
InChIInChI=1S/C29H41F3N2O3S/c1-18-9-8-10-22(29(30,31)32)11-12-24(19(2)15-23-17-38-25(34-23)16-33-7)37-20(3)13-14-28(5,6)27(36)21(4)26(18)35/h8-9,11,15,17-18,21,24,26,33,35H,3,10,12-14,16H2,1-2,4-7H3/b9-8+,19-15+,22-11+
InChIKeyGWQDZUGRZSUOTQ-UCAQZZLHSA-N
MW554.72 g/mol
LogP7.01
Rot. Bonds4

About (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one

(10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one (PubChem CID 67559504) has the molecular formula C29H41F3N2O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one.

Molecular Properties

Compound Name(10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one
PubChem CID67559504
Molecular FormulaC29H41F3N2O3S
Molecular Weight554.72 g/mol
Exact Mass554.28
IUPAC Name(10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one
SMILESC=C1CCC(C)(C)C(=O)C(C)C(O)C(C)/C=C/C/C(C(F)(F)F)=C\CC(/C(C)=C/c2csc(CNC)n2)O1
InChIInChI=1S/C29H41F3N2O3S/c1-18-9-8-10-22(29(30,31)32)11-12-24(19(2)15-23-17-38-25(34-23)16-33-7)37-20(3)13-14-28(5,6)27(36)21(4)26(18)35/h8-9,11,15,17-18,21,24,26,33,35H,3,10,12-14,16H2,1-2,4-7H3/b9-8+,19-15+,22-11+
InChIKeyGWQDZUGRZSUOTQ-UCAQZZLHSA-N
XLogP7.01
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one?
The IUPAC name of (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one (CID 67559504) is (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one.
What is the SMILES notation for (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one?
The canonical SMILES for (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one is C=C1CCC(C)(C)C(=O)C(C)C(O)C(C)/C=C/C/C(C(F)(F)F)=C\CC(/C(C)=C/c2csc(CNC)n2)O1.
What is the InChIKey of (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one?
The InChIKey is GWQDZUGRZSUOTQ-UCAQZZLHSA-N. The full InChI is InChI=1S/C29H41F3N2O3S/c1-18-9-8-10-22(29(30,31)32)11-12-24(19(2)15-23-17-38-25(34-23)16-33-7)37-20(3)13-14-28(5,6)27(36)21(4)26(18)35/h8-9,11,15,17-18,21,24,26,33,35H,3,10,12-14,16H2,1-2,4-7H3/b9-8+,19-15+,22-11+.
What are the key properties of (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one?
(10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one has a molecular weight of 554.72 g/mol, XLogP of 7.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one is sourced from PubChem (CID 67559504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).