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

C36H57NO4 — CID 71570961

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

(8R)-2-(3,3-diethoxypropyl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine (PubChem CID 71570961) has the molecular formula C36H57NO4 and a molecular weight of 567.86 g/mol. Its IUPAC name is (8R)-2-(3,3-diethoxypropyl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine.

Molecular Properties

• Compound Name: (8R)-2-(3,3-diethoxypropyl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
• PubChem CID: 71570961
• Molecular Formula: C36H57NO4
• Molecular Weight: 567.86 g/mol
• Exact Mass: 567.43
• IUPAC Name: (8R)-2-(3,3-diethoxypropyl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
• SMILES: CCOC(CCN1COc2cc(C)c3c(c2C1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O3)OCC
• InChI: InChI=1S/C36H57NO4/c1-9-38-34(39-10-2)20-23-37-25-32-31-19-22-36(8,41-35(31)30(7)24-33(32)40-26-37)21-13-18-29(6)17-12-16-28(5)15-11-14-27(3)4/h14,16,18,24,34H,9-13,15,17,19-23,25-26H2,1-8H3/b28-16+,29-18+/t36-/m1/s1
• InChIKey: USFRKQFQOCYAMG-CYKCQARQSA-N
• XLogP: 9.22
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.86
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8R)-2-(3,3-diethoxypropyl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine (CID 71570961) is (8R)-2-(3,3-diethoxypropyl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine.

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

The canonical SMILES for (8R)-2-(3,3-diethoxypropyl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine is CCOC(CCN1COc2cc(C)c3c(c2C1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O3)OCC.

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

The InChIKey is USFRKQFQOCYAMG-CYKCQARQSA-N. The full InChI is InChI=1S/C36H57NO4/c1-9-38-34(39-10-2)20-23-37-25-32-31-19-22-36(8,41-35(31)30(7)24-33(32)40-26-37)21-13-18-29(6)17-12-16-28(5)15-11-14-27(3)4/h14,16,18,24,34H,9-13,15,17,19-23,25-26H2,1-8H3/b28-16+,29-18+/t36-/m1/s1.

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

(8R)-2-(3,3-diethoxypropyl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine has a molecular weight of 567.86 g/mol, XLogP of 9.22, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-2-(3,3-diethoxypropyl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine is sourced from PubChem (CID 71570961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).