1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate

C32H50O9 — CID 102244748

About 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate

1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate (PubChem CID 102244748) has the molecular formula C32H50O9 and a molecular weight of 578.74 g/mol. Its IUPAC name is 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate.

Molecular Properties

• Compound Name: 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate
• PubChem CID: 102244748
• Molecular Formula: C32H50O9
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.35
• IUPAC Name: 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CCCCC(=O)OCC(O)C(O)C(O)C(O)CO)C(C)(C)CCC1
• InChI: InChI=1S/C32H50O9/c1-22(15-16-25-24(3)12-9-18-32(25,4)5)10-8-11-23(2)17-19-40-28(36)13-6-7-14-29(37)41-21-27(35)31(39)30(38)26(34)20-33/h8,10-11,15-17,26-27,30-31,33-35,38-39H,6-7,9,12-14,18-21H2,1-5H3/b11-8+,16-15+,22-10+,23-17+
• InChIKey: JBGHHURWKXOWAO-DEARIWCASA-N
• XLogP: 3.60
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate?

The IUPAC name of 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate (CID 102244748) is 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate.

What is the SMILES notation for 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate?

The canonical SMILES for 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CCCCC(=O)OCC(O)C(O)C(O)C(O)CO)C(C)(C)CCC1.

What is the InChIKey of 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate?

The InChIKey is JBGHHURWKXOWAO-DEARIWCASA-N. The full InChI is InChI=1S/C32H50O9/c1-22(15-16-25-24(3)12-9-18-32(25,4)5)10-8-11-23(2)17-19-40-28(36)13-6-7-14-29(37)41-21-27(35)31(39)30(38)26(34)20-33/h8,10-11,15-17,26-27,30-31,33-35,38-39H,6-7,9,12-14,18-21H2,1-5H3/b11-8+,16-15+,22-10+,23-17+.

What are the key properties of 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate?

1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate has a molecular weight of 578.74 g/mol, XLogP of 3.60, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 6-O-(2,3,4,5,6-pentahydroxyhexyl) hexanedioate is sourced from PubChem (CID 102244748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).