6-[(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]hexan-1-ol

C35H55NO3 — CID 71569264

About 6-[(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]hexan-1-ol

6-[(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]hexan-1-ol (PubChem CID 71569264) has the molecular formula C35H55NO3 and a molecular weight of 537.83 g/mol. Its IUPAC name is 6-[(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]hexan-1-ol.

Molecular Properties

• Compound Name: 6-[(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]hexan-1-ol
• PubChem CID: 71569264
• Molecular Formula: C35H55NO3
• Molecular Weight: 537.83 g/mol
• Exact Mass: 537.42
• IUPAC Name: 6-[(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]hexan-1-ol
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(CCCCCCO)C3
• InChI: InChI=1S/C35H55NO3/c1-27(2)14-11-15-28(3)16-12-17-29(4)18-13-20-35(6)21-19-31-32-25-36(22-9-7-8-10-23-37)26-38-33(32)24-30(5)34(31)39-35/h14,16,18,24,37H,7-13,15,17,19-23,25-26H2,1-6H3/b28-16+,29-18+/t35-/m1/s1
• InChIKey: GDLMZPMMZSSJMK-OYRPZATBSA-N
• XLogP: 8.98
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.83
LogP ≤ 5	8.98
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 6-[(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]hexan-1-ol?

The IUPAC name of 6-[(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]hexan-1-ol (CID 71569264) is 6-[(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]hexan-1-ol.

What is the SMILES notation for 6-[(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]hexan-1-ol?

The canonical SMILES for 6-[(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]hexan-1-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(CCCCCCO)C3.

What is the InChIKey of 6-[(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]hexan-1-ol?

The InChIKey is GDLMZPMMZSSJMK-OYRPZATBSA-N. The full InChI is InChI=1S/C35H55NO3/c1-27(2)14-11-15-28(3)16-12-17-29(4)18-13-20-35(6)21-19-31-32-25-36(22-9-7-8-10-23-37)26-38-33(32)24-30(5)34(31)39-35/h14,16,18,24,37H,7-13,15,17,19-23,25-26H2,1-6H3/b28-16+,29-18+/t35-/m1/s1.

What are the key properties of 6-[(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]hexan-1-ol?

6-[(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]hexan-1-ol has a molecular weight of 537.83 g/mol, XLogP of 8.98, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(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]hexan-1-ol is sourced from PubChem (CID 71569264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).