(7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C32H33NO4 — CID 139360129

About (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

(7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 139360129) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• PubChem CID: 139360129
• Molecular Formula: C32H33NO4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.24
• IUPAC Name: (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2ccc3nc4ccc(=O)cc-4oc3c2)C(C)(C)CCC1
• InChI: InChI=1S/C32H33NO4/c1-21(11-14-26-23(3)10-7-17-32(26,4)5)8-6-9-22(2)18-31(35)36-25-13-16-28-30(20-25)37-29-19-24(34)12-15-27(29)33-28/h6,8-9,11-16,18-20H,7,10,17H2,1-5H3/b9-6+,14-11+,21-8+,22-18+
• InChIKey: UIPXPPZNKZHWIS-JMDDXPFUSA-N
• XLogP: 7.73
• TPSA: 69.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The IUPAC name of (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 139360129) is (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

What is the SMILES notation for (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The canonical SMILES for (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2ccc3nc4ccc(=O)cc-4oc3c2)C(C)(C)CCC1.

What is the InChIKey of (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The InChIKey is UIPXPPZNKZHWIS-JMDDXPFUSA-N. The full InChI is InChI=1S/C32H33NO4/c1-21(11-14-26-23(3)10-7-17-32(26,4)5)8-6-9-22(2)18-31(35)36-25-13-16-28-30(20-25)37-29-19-24(34)12-15-27(29)33-28/h6,8-9,11-16,18-20H,7,10,17H2,1-5H3/b9-6+,14-11+,21-8+,22-18+.

What are the key properties of (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

(7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 495.62 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7-oxophenoxazin-3-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 139360129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).