3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine

C32H35NO2 — CID 25424913

About 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine

3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine (PubChem CID 25424913) has the molecular formula C32H35NO2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine.

Molecular Properties

• Compound Name: 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine
• PubChem CID: 25424913
• Molecular Formula: C32H35NO2
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.27
• IUPAC Name: 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine
• SMILES: CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN(Cc3ccccc3)Cc3ccccc3)CC[C@H]21
• InChI: InChI=1S/C32H35NO2/c1-31(2)28-19-21-32(3,35-30(28)27-17-10-11-18-29(27)34-31)20-12-22-33(23-25-13-6-4-7-14-25)24-26-15-8-5-9-16-26/h4-11,13-18,28,30H,19,21-24H2,1-3H3/t28-,30+,32+/m1/s1
• InChIKey: FICLHMZQURYKDA-YUJJRVTMSA-N
• XLogP: 6.79
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine?

The IUPAC name of 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine (CID 25424913) is 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine.

What is the SMILES notation for 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine?

The canonical SMILES for 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine is CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN(Cc3ccccc3)Cc3ccccc3)CC[C@H]21.

What is the InChIKey of 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine?

The InChIKey is FICLHMZQURYKDA-YUJJRVTMSA-N. The full InChI is InChI=1S/C32H35NO2/c1-31(2)28-19-21-32(3,35-30(28)27-17-10-11-18-29(27)34-31)20-12-22-33(23-25-13-6-4-7-14-25)24-26-15-8-5-9-16-26/h4-11,13-18,28,30H,19,21-24H2,1-3H3/t28-,30+,32+/m1/s1.

What are the key properties of 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine?

3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine has a molecular weight of 465.64 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine is sourced from PubChem (CID 25424913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).