(6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C21H30O2 — CID 59370897

About (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

(6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 59370897) has the molecular formula C21H30O2 and a molecular weight of 323.52 g/mol. Its IUPAC name is (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• PubChem CID: 59370897
• Molecular Formula: C21H30O2
• Molecular Weight: 323.52 g/mol
• Exact Mass: 323.28
• IUPAC Name: (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• SMILES: [2H]C([2H])([2H])C1=C[C@H]2c3c(O)cc(CCCCC)cc3OC(C([2H])([2H])[2H])(C([2H])([2H])[2H])[C@@H]2CC1
• InChI: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1/i2D3,3D3,4D3
• InChIKey: CYQFCXCEBYINGO-TXVARRJOSA-N
• XLogP: 5.74
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The IUPAC name of (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 59370897) is (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

What is the SMILES notation for (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The canonical SMILES for (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is [2H]C([2H])([2H])C1=C[C@H]2c3c(O)cc(CCCCC)cc3OC(C([2H])([2H])[2H])(C([2H])([2H])[2H])[C@@H]2CC1.

What is the InChIKey of (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The InChIKey is CYQFCXCEBYINGO-TXVARRJOSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1/i2D3,3D3,4D3.

What are the key properties of (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

(6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 323.52 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 59370897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).