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

C23H34O2 — CID 101105251

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

(6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 101105251) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: (6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
• PubChem CID: 101105251
• Molecular Formula: C23H34O2
• Molecular Weight: 342.52 g/mol
• Exact Mass: 342.26
• IUPAC Name: (6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
• SMILES: CCCCCc1cc2c(c(O)c1CC)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
• InChI: InChI=1S/C23H34O2/c1-6-8-9-10-16-14-20-21(22(24)17(16)7-2)18-13-15(3)11-12-19(18)23(4,5)25-20/h11,14,18-19,24H,6-10,12-13H2,1-5H3/t18-,19-/m1/s1
• InChIKey: LSLIHDJMJKCZBZ-RTBURBONSA-N
• XLogP: 6.30
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.52
LogP ≤ 5	6.30
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-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?

The IUPAC name of (6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 101105251) is (6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

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

The canonical SMILES for (6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCc1cc2c(c(O)c1CC)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2.

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

The InChIKey is LSLIHDJMJKCZBZ-RTBURBONSA-N. The full InChI is InChI=1S/C23H34O2/c1-6-8-9-10-16-14-20-21(22(24)17(16)7-2)18-13-15(3)11-12-19(18)23(4,5)25-20/h11,14,18-19,24H,6-10,12-13H2,1-5H3/t18-,19-/m1/s1.

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

(6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 342.52 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 101105251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).