(4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol

C22H34O2 — CID 22807595

About (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol

(4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol (PubChem CID 22807595) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol
• PubChem CID: 22807595
• Molecular Formula: C22H34O2
• Molecular Weight: 330.51 g/mol
• Exact Mass: 330.26
• IUPAC Name: (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol
• SMILES: CCCCCCC(C)(C)C1=C[C@@H]2OCC3C=CC=CC3[C@@H]2C(O)C1
• InChI: InChI=1S/C22H34O2/c1-4-5-6-9-12-22(2,3)17-13-19(23)21-18-11-8-7-10-16(18)15-24-20(21)14-17/h7-8,10-11,14,16,18-21,23H,4-6,9,12-13,15H2,1-3H3/t16?,18?,19?,20-,21+/m0/s1
• InChIKey: UGESLHBPLBBFCU-TYKSMWHLSA-N
• XLogP: 5.05
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.51
LogP ≤ 5	5.05
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 (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol?

The IUPAC name of (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol (CID 22807595) is (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol.

What is the SMILES notation for (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol?

The canonical SMILES for (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol is CCCCCCC(C)(C)C1=C[C@@H]2OCC3C=CC=CC3[C@@H]2C(O)C1.

What is the InChIKey of (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol?

The InChIKey is UGESLHBPLBBFCU-TYKSMWHLSA-N. The full InChI is InChI=1S/C22H34O2/c1-4-5-6-9-12-22(2,3)17-13-19(23)21-18-11-8-7-10-16(18)15-24-20(21)14-17/h7-8,10-11,14,16,18-21,23H,4-6,9,12-13,15H2,1-3H3/t16?,18?,19?,20-,21+/m0/s1.

What are the key properties of (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol?

(4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol has a molecular weight of 330.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol is sourced from PubChem (CID 22807595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).