4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol

C38H53NO3 — CID 71568946

About 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol

4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol (PubChem CID 71568946) has the molecular formula C38H53NO3 and a molecular weight of 571.85 g/mol. Its IUPAC name is 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol.

Molecular Properties

• Compound Name: 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol
• PubChem CID: 71568946
• Molecular Formula: C38H53NO3
• Molecular Weight: 571.85 g/mol
• Exact Mass: 571.40
• IUPAC Name: 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(c(C)c(C)c2O1)OCN(CCc1ccc(O)cc1)C3
• InChI: InChI=1S/C38H53NO3/c1-27(2)11-8-12-28(3)13-9-14-29(4)15-10-22-38(7)23-20-34-35-25-39(24-21-32-16-18-33(40)19-17-32)26-41-36(35)30(5)31(6)37(34)42-38/h11,13,15-19,40H,8-10,12,14,20-26H2,1-7H3/b28-13+,29-15+/t38-/m1/s1
• InChIKey: UAYBKAUIAMKEOV-FHJKDGFESA-N
• XLogP: 9.69
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.85
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol?

The IUPAC name of 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol (CID 71568946) is 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol.

What is the SMILES notation for 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol?

The canonical SMILES for 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(c(C)c(C)c2O1)OCN(CCc1ccc(O)cc1)C3.

What is the InChIKey of 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol?

The InChIKey is UAYBKAUIAMKEOV-FHJKDGFESA-N. The full InChI is InChI=1S/C38H53NO3/c1-27(2)11-8-12-28(3)13-9-14-29(4)15-10-22-38(7)23-20-34-35-25-39(24-21-32-16-18-33(40)19-17-32)26-41-36(35)30(5)31(6)37(34)42-38/h11,13,15-19,40H,8-10,12,14,20-26H2,1-7H3/b28-13+,29-15+/t38-/m1/s1.

What are the key properties of 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol?

4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol has a molecular weight of 571.85 g/mol, XLogP of 9.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol is sourced from PubChem (CID 71568946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).