2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C21H29BrO2 — CID 155575209

About 2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 155575209) has the molecular formula C21H29BrO2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: 2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• PubChem CID: 155575209
• Molecular Formula: C21H29BrO2
• Molecular Weight: 393.37 g/mol
• Exact Mass: 392.14
• IUPAC Name: 2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• SMILES: CCCCCc1cc2c(c(O)c1Br)C1C=C(C)CCC1C(C)(C)O2
• InChI: InChI=1S/C21H29BrO2/c1-5-6-7-8-14-12-17-18(20(23)19(14)22)15-11-13(2)9-10-16(15)21(3,4)24-17/h11-12,15-16,23H,5-10H2,1-4H3
• InChIKey: IRSVNXDXCLUGHD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.37
LogP ≤ 5	6.50
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 2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The IUPAC name of 2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 155575209) is 2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

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

The canonical SMILES for 2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCc1cc2c(c(O)c1Br)C1C=C(C)CCC1C(C)(C)O2.

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

The InChIKey is IRSVNXDXCLUGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrO2/c1-5-6-7-8-14-12-17-18(20(23)19(14)22)15-11-13(2)9-10-16(15)21(3,4)24-17/h11-12,15-16,23H,5-10H2,1-4H3.

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

2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 393.37 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 155575209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).