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

C28H43NO5S — CID 73207838

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

4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 73207838) has the molecular formula C28H43NO5S and a molecular weight of 505.72 g/mol. Its IUPAC name is 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 73207838
• Molecular Formula: C28H43NO5S
• Molecular Weight: 505.72 g/mol
• Exact Mass: 505.29
• IUPAC Name: 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: CC1=CCC(C)(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
• InChI: InChI=1S/C28H43NO5S/c1-17-10-9-11-18(2)25(32)20(4)26(33)27(6,7)23(30)15-24(31)34-28(8,13-12-17)19(3)14-22-16-35-21(5)29-22/h12,14,16,18,20,23,25,30,32H,9-11,13,15H2,1-8H3
• InChIKey: ORQFZZFZGBDBEN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 73207838) is 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[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 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is CC1=CCC(C)(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1.

What is the InChIKey of 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is ORQFZZFZGBDBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO5S/c1-17-10-9-11-18(2)25(32)20(4)26(33)27(6,7)23(30)15-24(31)34-28(8,13-12-17)19(3)14-22-16-35-21(5)29-22/h12,14,16,18,20,23,25,30,32H,9-11,13,15H2,1-8H3.

What are the key properties of 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[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 505.72 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[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 73207838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).