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

C22H32O2 — CID 155591300

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

(6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol (PubChem CID 155591300) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: (6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol
• PubChem CID: 155591300
• Molecular Formula: C22H32O2
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.24
• IUPAC Name: (6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol
• SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@]21C
• InChI: InChI=1S/C22H32O2/c1-6-7-8-9-16-12-17(23)20-18(13-16)24-21(3,4)19-11-10-15(2)14-22(19,20)5/h12-14,19,23H,6-11H2,1-5H3/t19-,22+/m0/s1
• InChIKey: PSDPDKBZNHQCIF-SIKLNZKXSA-N
• XLogP: 5.91
• 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	5.91
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)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol?

The IUPAC name of (6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol (CID 155591300) is (6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol.

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

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

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

The InChIKey is PSDPDKBZNHQCIF-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H32O2/c1-6-7-8-9-16-12-17(23)20-18(13-16)24-21(3,4)19-11-10-15(2)14-22(19,20)5/h12-14,19,23H,6-11H2,1-5H3/t19-,22+/m0/s1.

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

(6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol has a molecular weight of 328.50 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol is sourced from PubChem (CID 155591300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).