(7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione

C28H39NO5 — CID 142001555

About (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione

(7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 142001555) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 142001555
• Molecular Formula: C28H39NO5
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.28
• IUPAC Name: (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: C/C1=C/CC(c2ccc3nc(C)oc3c2)OC(=O)CCC(C)(C)C(=O)[C@H](C)C(O)[C@@H](C)CCC1
• InChI: InChI=1S/C28H39NO5/c1-17-8-7-9-18(2)26(31)19(3)27(32)28(5,6)15-14-25(30)34-23(13-10-17)21-11-12-22-24(16-21)33-20(4)29-22/h10-12,16,18-19,23,26,31H,7-9,13-15H2,1-6H3/b17-10-/t18-,19+,23?,26?/m0/s1
• InChIKey: FYGJIWXJRCCAHX-HOSVTDQASA-N
• XLogP: 6.25
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 142001555) is (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/CC(c2ccc3nc(C)oc3c2)OC(=O)CCC(C)(C)C(=O)[C@H](C)C(O)[C@@H](C)CCC1.

What is the InChIKey of (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is FYGJIWXJRCCAHX-HOSVTDQASA-N. The full InChI is InChI=1S/C28H39NO5/c1-17-8-7-9-18(2)26(31)19(3)27(32)28(5,6)15-14-25(30)34-23(13-10-17)21-11-12-22-24(16-21)33-20(4)29-22/h10-12,16,18-19,23,26,31H,7-9,13-15H2,1-6H3/b17-10-/t18-,19+,23?,26?/m0/s1.

What are the key properties of (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

(7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 469.62 g/mol, XLogP of 6.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 142001555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).