(8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine

C36H56N2O2 — CID 71570962

IUPAC(8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(c(C)c(C)c2O1)OCN(CC1CCNCC1)C3
InChIInChI=1S/C36H56N2O2/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-19-36(7)20-16-32-33-24-38(23-31-17-21-37-22-18-31)25-39-34(33)29(5)30(6)35(32)40-36/h11,13,15,31,37H,8-10,12,14,16-25H2,1-7H3/b27-13+,28-15+/t36-/m1/s1
InChIKeyFOXHYCXGLCVFMK-JVOKKMTMSA-N
MW548.86 g/mol
LogP8.74
Rot. Bonds11

About (8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine

(8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine (PubChem CID 71570962) has the molecular formula C36H56N2O2 and a molecular weight of 548.86 g/mol. Its IUPAC name is (8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-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)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
PubChem CID71570962
Molecular FormulaC36H56N2O2
Molecular Weight548.86 g/mol
Exact Mass548.43
IUPAC Name(8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(c(C)c(C)c2O1)OCN(CC1CCNCC1)C3
InChIInChI=1S/C36H56N2O2/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-19-36(7)20-16-32-33-24-38(23-31-17-21-37-22-18-31)25-39-34(33)29(5)30(6)35(32)40-36/h11,13,15,31,37H,8-10,12,14,16-25H2,1-7H3/b27-13+,28-15+/t36-/m1/s1
InChIKeyFOXHYCXGLCVFMK-JVOKKMTMSA-N
XLogP8.74
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-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)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine (CID 71570962) is (8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-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)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-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)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(c(C)c(C)c2O1)OCN(CC1CCNCC1)C3.
What is the InChIKey of (8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-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 FOXHYCXGLCVFMK-JVOKKMTMSA-N. The full InChI is InChI=1S/C36H56N2O2/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-19-36(7)20-16-32-33-24-38(23-31-17-21-37-22-18-31)25-39-34(33)29(5)30(6)35(32)40-36/h11,13,15,31,37H,8-10,12,14,16-25H2,1-7H3/b27-13+,28-15+/t36-/m1/s1.
What are the key properties of (8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine?
(8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-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 548.86 g/mol, XLogP of 8.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-5,6,8-trimethyl-2-(piperidin-4-ylmethyl)-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 71570962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).