1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

C24H35FO2 — CID 90808602

About 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (PubChem CID 90808602) has the molecular formula C24H35FO2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.

Molecular Properties

• Compound Name: 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
• PubChem CID: 90808602
• Molecular Formula: C24H35FO2
• Molecular Weight: 374.54 g/mol
• Exact Mass: 374.26
• IUPAC Name: 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
• SMILES: CCCCCCC(C)(C)c1cc(F)c2c(c1)OC(C)(C)C1CCC(=O)CC21
• InChI: InChI=1S/C24H35FO2/c1-6-7-8-9-12-23(2,3)16-13-20(25)22-18-15-17(26)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19H,6-12,15H2,1-5H3
• InChIKey: KJLXJSSLSFKBEY-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.54
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?

The IUPAC name of 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (CID 90808602) is 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.

What is the SMILES notation for 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?

The canonical SMILES for 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is CCCCCCC(C)(C)c1cc(F)c2c(c1)OC(C)(C)C1CCC(=O)CC21.

What is the InChIKey of 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?

The InChIKey is KJLXJSSLSFKBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FO2/c1-6-7-8-9-12-23(2,3)16-13-20(25)22-18-15-17(26)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19H,6-12,15H2,1-5H3.

What are the key properties of 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?

1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one has a molecular weight of 374.54 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is sourced from PubChem (CID 90808602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).