(6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C21H29BrO2 — CID 90382188

About (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

(6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 90382188) has the molecular formula C21H29BrO2 and a molecular weight of 393.37 g/mol. Its IUPAC name is (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• PubChem CID: 90382188
• Molecular Formula: C21H29BrO2
• Molecular Weight: 393.37 g/mol
• Exact Mass: 392.14
• IUPAC Name: (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• SMILES: CC1=CC2c3c(O)cc(CCCCCBr)cc3OC(C)(C)[C@@H]2CC1
• InChI: InChI=1S/C21H29BrO2/c1-14-8-9-17-16(11-14)20-18(23)12-15(7-5-4-6-10-22)13-19(20)24-21(17,2)3/h11-13,16-17,23H,4-10H2,1-3H3/t16?,17-/m1/s1
• InChIKey: STZWVZLYBSAMKW-ZYMOGRSISA-N
• XLogP: 6.11
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.37
LogP ≤ 5	6.11
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The IUPAC name of (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 90382188) is (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

What is the SMILES notation for (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The canonical SMILES for (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is CC1=CC2c3c(O)cc(CCCCCBr)cc3OC(C)(C)[C@@H]2CC1.

What is the InChIKey of (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The InChIKey is STZWVZLYBSAMKW-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H29BrO2/c1-14-8-9-17-16(11-14)20-18(23)12-15(7-5-4-6-10-22)13-19(20)24-21(17,2)3/h11-13,16-17,23H,4-10H2,1-3H3/t16?,17-/m1/s1.

What are the key properties of (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

(6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 393.37 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 90382188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).