8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol

C37H59NO3 — CID 71569421

About 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol

8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol (PubChem CID 71569421) has the molecular formula C37H59NO3 and a molecular weight of 565.88 g/mol. Its IUPAC name is 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol.

Molecular Properties

• Compound Name: 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol
• PubChem CID: 71569421
• Molecular Formula: C37H59NO3
• Molecular Weight: 565.88 g/mol
• Exact Mass: 565.45
• IUPAC Name: 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(CCCCCCCCO)C3
• InChI: InChI=1S/C37H59NO3/c1-29(2)16-13-17-30(3)18-14-19-31(4)20-15-22-37(6)23-21-33-34-27-38(24-11-9-7-8-10-12-25-39)28-40-35(34)26-32(5)36(33)41-37/h16,18,20,26,39H,7-15,17,19,21-25,27-28H2,1-6H3/b30-18+,31-20+/t37-/m1/s1
• InChIKey: ORQZTGRSXQJGGT-QZZHKURYSA-N
• XLogP: 9.76
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.88
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol?

The IUPAC name of 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol (CID 71569421) is 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol.

What is the SMILES notation for 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol?

The canonical SMILES for 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(CCCCCCCCO)C3.

What is the InChIKey of 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol?

The InChIKey is ORQZTGRSXQJGGT-QZZHKURYSA-N. The full InChI is InChI=1S/C37H59NO3/c1-29(2)16-13-17-30(3)18-14-19-31(4)20-15-22-37(6)23-21-33-34-27-38(24-11-9-7-8-10-12-25-39)28-40-35(34)26-32(5)36(33)41-37/h16,18,20,26,39H,7-15,17,19,21-25,27-28H2,1-6H3/b30-18+,31-20+/t37-/m1/s1.

What are the key properties of 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol?

8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol has a molecular weight of 565.88 g/mol, XLogP of 9.76, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]octan-1-ol is sourced from PubChem (CID 71569421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).