4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione

C28H43NO5S — CID 74026072

About 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione

4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione (PubChem CID 74026072) has the molecular formula C28H43NO5S and a molecular weight of 505.72 g/mol. Its IUPAC name is 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione.

Molecular Properties

• Compound Name: 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
• PubChem CID: 74026072
• Molecular Formula: C28H43NO5S
• Molecular Weight: 505.72 g/mol
• Exact Mass: 505.29
• IUPAC Name: 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
• SMILES: CC(=Cc1csc(C)n1)C1CC=CCCCC(C)CC(C)C(O)C(C)C(=O)C(C)C(O)CC(=O)O1
• InChI: InChI=1S/C28H43NO5S/c1-17-11-9-7-8-10-12-25(18(2)14-23-16-35-22(6)29-23)34-26(31)15-24(30)20(4)28(33)21(5)27(32)19(3)13-17/h8,10,14,16-17,19-21,24-25,27,30,32H,7,9,11-13,15H2,1-6H3
• InChIKey: OEKZEWLHYAVWRB-UHFFFAOYSA-N
• XLogP: 5.51
• 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	5.51
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-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione?

The IUPAC name of 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione (CID 74026072) is 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione.

What is the SMILES notation for 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione?

The canonical SMILES for 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione is CC(=Cc1csc(C)n1)C1CC=CCCCC(C)CC(C)C(O)C(C)C(=O)C(C)C(O)CC(=O)O1.

What is the InChIKey of 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione?

The InChIKey is OEKZEWLHYAVWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO5S/c1-17-11-9-7-8-10-12-25(18(2)14-23-16-35-22(6)29-23)34-26(31)15-24(30)20(4)28(33)21(5)27(32)19(3)13-17/h8,10,14,16-17,19-21,24-25,27,30,32H,7,9,11-13,15H2,1-6H3.

What are the key properties of 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione?

4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione has a molecular weight of 505.72 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione is sourced from PubChem (CID 74026072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).