2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol

C31H47NO3 — CID 71570815

About 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol

2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol (PubChem CID 71570815) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol
• PubChem CID: 71570815
• Molecular Formula: C31H47NO3
• Molecular Weight: 481.72 g/mol
• Exact Mass: 481.36
• IUPAC Name: 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc3c(c(C)c2O1)CN(CCO)CO3
• InChI: InChI=1S/C31H47NO3/c1-23(2)10-7-11-24(3)12-8-13-25(4)14-9-16-31(6)17-15-27-20-29-28(26(5)30(27)35-31)21-32(18-19-33)22-34-29/h10,12,14,20,33H,7-9,11,13,15-19,21-22H2,1-6H3/b24-12+,25-14+/t31-/m1/s1
• InChIKey: AVGZTRISNQGIPO-VMPKNKKGSA-N
• XLogP: 7.42
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.72
LogP ≤ 5	7.42
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 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol?

The IUPAC name of 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol (CID 71570815) is 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol.

What is the SMILES notation for 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol?

The canonical SMILES for 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc3c(c(C)c2O1)CN(CCO)CO3.

What is the InChIKey of 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol?

The InChIKey is AVGZTRISNQGIPO-VMPKNKKGSA-N. The full InChI is InChI=1S/C31H47NO3/c1-23(2)10-7-11-24(3)12-8-13-25(4)14-9-16-31(6)17-15-27-20-29-28(26(5)30(27)35-31)21-32(18-19-33)22-34-29/h10,12,14,20,33H,7-9,11,13,15-19,21-22H2,1-6H3/b24-12+,25-14+/t31-/m1/s1.

What are the key properties of 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol?

2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol has a molecular weight of 481.72 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R)-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazin-3-yl]ethanol is sourced from PubChem (CID 71570815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).