5-[(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]pentan-1-ol

C34H53NO3 — CID 71571102

About 5-[(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]pentan-1-ol

5-[(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]pentan-1-ol (PubChem CID 71571102) has the molecular formula C34H53NO3 and a molecular weight of 523.80 g/mol. Its IUPAC name is 5-[(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]pentan-1-ol.

Molecular Properties

• Compound Name: 5-[(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]pentan-1-ol
• PubChem CID: 71571102
• Molecular Formula: C34H53NO3
• Molecular Weight: 523.80 g/mol
• Exact Mass: 523.40
• IUPAC Name: 5-[(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]pentan-1-ol
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(CCCCCO)C3
• InChI: InChI=1S/C34H53NO3/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-19-34(6)20-18-30-31-24-35(21-8-7-9-22-36)25-37-32(31)23-29(5)33(30)38-34/h13,15,17,23,36H,7-12,14,16,18-22,24-25H2,1-6H3/b27-15+,28-17+/t34-/m1/s1
• InChIKey: FAYFHHCERYIZJK-YEEUPQDASA-N
• XLogP: 8.59
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.80
LogP ≤ 5	8.59
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 5-[(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]pentan-1-ol?

The IUPAC name of 5-[(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]pentan-1-ol (CID 71571102) is 5-[(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]pentan-1-ol.

What is the SMILES notation for 5-[(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]pentan-1-ol?

The canonical SMILES for 5-[(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]pentan-1-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(CCCCCO)C3.

What is the InChIKey of 5-[(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]pentan-1-ol?

The InChIKey is FAYFHHCERYIZJK-YEEUPQDASA-N. The full InChI is InChI=1S/C34H53NO3/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-19-34(6)20-18-30-31-24-35(21-8-7-9-22-36)25-37-32(31)23-29(5)33(30)38-34/h13,15,17,23,36H,7-12,14,16,18-22,24-25H2,1-6H3/b27-15+,28-17+/t34-/m1/s1.

What are the key properties of 5-[(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]pentan-1-ol?

5-[(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]pentan-1-ol has a molecular weight of 523.80 g/mol, XLogP of 8.59, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(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]pentan-1-ol is sourced from PubChem (CID 71571102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).