(6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

C25H34F2O4 — CID 147779323

About (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

(6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 147779323) has the molecular formula C25H34F2O4 and a molecular weight of 436.54 g/mol. Its IUPAC name is (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

• Compound Name: (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
• PubChem CID: 147779323
• Molecular Formula: C25H34F2O4
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.24
• IUPAC Name: (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
• SMILES: CCCCCCC(C)(C)c1c(F)c(O)c2c(c1F)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21
• InChI: InChI=1S/C25H34F2O4/c1-6-7-8-9-12-24(2,3)18-19(26)21(28)17-15-13-14(23(29)30)10-11-16(15)25(4,5)31-22(17)20(18)27/h10,15-16,28H,6-9,11-13H2,1-5H3,(H,29,30)/t15-,16-/m1/s1
• InChIKey: HHMBHSNNWXMAMC-HZPDHXFCSA-N
• XLogP: 6.59
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

The IUPAC name of (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (CID 147779323) is (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

What is the SMILES notation for (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

The canonical SMILES for (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is CCCCCCC(C)(C)c1c(F)c(O)c2c(c1F)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21.

What is the InChIKey of (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

The InChIKey is HHMBHSNNWXMAMC-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H34F2O4/c1-6-7-8-9-12-24(2,3)18-19(26)21(28)17-15-13-14(23(29)30)10-11-16(15)25(4,5)31-22(17)20(18)27/h10,15-16,28H,6-9,11-13H2,1-5H3,(H,29,30)/t15-,16-/m1/s1.

What are the key properties of (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

(6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 436.54 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 147779323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).