(6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C21H28Br2O2 — CID 15378176

About (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

(6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 15378176) has the molecular formula C21H28Br2O2 and a molecular weight of 472.26 g/mol. Its IUPAC name is (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• PubChem CID: 15378176
• Molecular Formula: C21H28Br2O2
• Molecular Weight: 472.26 g/mol
• Exact Mass: 470.05
• IUPAC Name: (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• SMILES: CCCCCc1c(Br)c(O)c2c(c1Br)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
• InChI: InChI=1S/C21H28Br2O2/c1-5-6-7-8-13-17(22)19(24)16-14-11-12(2)9-10-15(14)21(3,4)25-20(16)18(13)23/h11,14-15,24H,5-10H2,1-4H3/t14-,15-/m1/s1
• InChIKey: ODCDPJNIRKBOPC-HUUCEWRRSA-N
• XLogP: 7.26
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.26
LogP ≤ 5	7.26
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)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The IUPAC name of (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 15378176) is (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

What is the SMILES notation for (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The canonical SMILES for (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCc1c(Br)c(O)c2c(c1Br)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.

What is the InChIKey of (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The InChIKey is ODCDPJNIRKBOPC-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H28Br2O2/c1-5-6-7-8-13-17(22)19(24)16-14-11-12(2)9-10-15(14)21(3,4)25-20(16)18(13)23/h11,14-15,24H,5-10H2,1-4H3/t14-,15-/m1/s1.

What are the key properties of (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

(6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 472.26 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-2,4-dibromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 15378176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).