(13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione

C29H38F3NO5S — CID 58657368

IUPAC(13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/CC(c2ccc3sc(C)nc3c2)(C(F)(F)F)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
InChIInChI=1S/C29H38F3NO5S/c1-16-8-7-9-17(2)25(36)18(3)26(37)27(5,6)23(34)15-24(35)38-28(13-12-16,29(30,31)32)20-10-11-22-21(14-20)33-19(4)39-22/h10-12,14,17-18,23,25,34,36H,7-9,13,15H2,1-6H3/b16-12-
InChIKeyFRTYYVNBGLDLEX-VBKFSLOCSA-N
MW569.69 g/mol
LogP6.41
Rot. Bonds1

About (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione

(13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 58657368) has the molecular formula C29H38F3NO5S and a molecular weight of 569.69 g/mol. Its IUPAC name is (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID58657368
Molecular FormulaC29H38F3NO5S
Molecular Weight569.69 g/mol
Exact Mass569.24
IUPAC Name(13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/CC(c2ccc3sc(C)nc3c2)(C(F)(F)F)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
InChIInChI=1S/C29H38F3NO5S/c1-16-8-7-9-17(2)25(36)18(3)26(37)27(5,6)23(34)15-24(35)38-28(13-12-16,29(30,31)32)20-10-11-22-21(14-20)33-19(4)39-22/h10-12,14,17-18,23,25,34,36H,7-9,13,15H2,1-6H3/b16-12-
InChIKeyFRTYYVNBGLDLEX-VBKFSLOCSA-N
XLogP6.41
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 58657368) is (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/CC(c2ccc3sc(C)nc3c2)(C(F)(F)F)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1.
What is the InChIKey of (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is FRTYYVNBGLDLEX-VBKFSLOCSA-N. The full InChI is InChI=1S/C29H38F3NO5S/c1-16-8-7-9-17(2)25(36)18(3)26(37)27(5,6)23(34)15-24(35)38-28(13-12-16,29(30,31)32)20-10-11-22-21(14-20)33-19(4)39-22/h10-12,14,17-18,23,25,34,36H,7-9,13,15H2,1-6H3/b16-12-.
What are the key properties of (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione?
(13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 569.69 g/mol, XLogP of 6.41, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 58657368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).