(13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C28H43NO4S — CID 23597276

IUPAC(13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C(=C\c1csc(C)n1)C1OC(=O)CC(O)C(C)(C)C(=O)C(C)C(C)C(C)CCC/C=C/C1C
InChIInChI=1S/C28H43NO4S/c1-17-12-10-9-11-13-18(2)26(19(3)14-23-16-34-22(6)29-23)33-25(31)15-24(30)28(7,8)27(32)21(5)20(17)4/h11,13-14,16-18,20-21,24,26,30H,9-10,12,15H2,1-8H3/b13-11+,19-14+
InChIKeyQJWGCCTYRTYWAC-DCODIGEKSA-N
MW489.72 g/mol
LogP6.40
Rot. Bonds2

About (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 23597276) has the molecular formula C28H43NO4S and a molecular weight of 489.72 g/mol. Its IUPAC name is (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID23597276
Molecular FormulaC28H43NO4S
Molecular Weight489.72 g/mol
Exact Mass489.29
IUPAC Name(13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C(=C\c1csc(C)n1)C1OC(=O)CC(O)C(C)(C)C(=O)C(C)C(C)C(C)CCC/C=C/C1C
InChIInChI=1S/C28H43NO4S/c1-17-12-10-9-11-13-18(2)26(19(3)14-23-16-34-22(6)29-23)33-25(31)15-24(30)28(7,8)27(32)21(5)20(17)4/h11,13-14,16-18,20-21,24,26,30H,9-10,12,15H2,1-8H3/b13-11+,19-14+
InChIKeyQJWGCCTYRTYWAC-DCODIGEKSA-N
XLogP6.40
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 23597276) is (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is C/C(=C\c1csc(C)n1)C1OC(=O)CC(O)C(C)(C)C(=O)C(C)C(C)C(C)CCC/C=C/C1C.
What is the InChIKey of (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is QJWGCCTYRTYWAC-DCODIGEKSA-N. The full InChI is InChI=1S/C28H43NO4S/c1-17-12-10-9-11-13-18(2)26(19(3)14-23-16-34-22(6)29-23)33-25(31)15-24(30)28(7,8)27(32)21(5)20(17)4/h11,13-14,16-18,20-21,24,26,30H,9-10,12,15H2,1-8H3/b13-11+,19-14+.
What are the key properties of (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
(13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 489.72 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-4-hydroxy-5,5,7,8,9,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 23597276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).