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

C22H32O2 — CID 164591595

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

(6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 164591595) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: (6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• PubChem CID: 164591595
• Molecular Formula: C22H32O2
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.24
• IUPAC Name: (6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC(C)C(C)=C[C@@H]21
• InChI: InChI=1S/C22H32O2/c1-6-7-8-9-16-12-19(23)21-17-10-14(2)15(3)11-18(17)22(4,5)24-20(21)13-16/h10,12-13,15,17-18,23H,6-9,11H2,1-5H3/t15?,17-,18-/m1/s1
• InChIKey: UKXVFMRJNPYGNP-HSFDIDPMSA-N
• XLogP: 5.98
• 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	328.50
LogP ≤ 5	5.98
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)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?

The IUPAC name of (6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 164591595) is (6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

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

The canonical SMILES for (6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC(C)C(C)=C[C@@H]21.

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

The InChIKey is UKXVFMRJNPYGNP-HSFDIDPMSA-N. The full InChI is InChI=1S/C22H32O2/c1-6-7-8-9-16-12-19(23)21-17-10-14(2)15(3)11-18(17)22(4,5)24-20(21)13-16/h10,12-13,15,17-18,23H,6-9,11H2,1-5H3/t15?,17-,18-/m1/s1.

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

(6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 328.50 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 164591595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).