methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate

C28H37FO2 — CID 20808817

About methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate

methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate (PubChem CID 20808817) has the molecular formula C28H37FO2 and a molecular weight of 424.60 g/mol. Its IUPAC name is methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate
• PubChem CID: 20808817
• Molecular Formula: C28H37FO2
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.28
• IUPAC Name: methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate
• SMILES: CCCCCCC1CC[C@@H]2CC(c3cc(F)c4cc(C(=O)OC)ccc4c3)CC[C@H]2C1
• InChI: InChI=1S/C28H37FO2/c1-3-4-5-6-7-19-8-9-21-15-22(11-10-20(21)14-19)25-16-23-12-13-24(28(30)31-2)17-26(23)27(29)18-25/h12-13,16-22H,3-11,14-15H2,1-2H3/t19?,20-,21+,22?/m0/s1
• InChIKey: ZLOISXPYPFZTHZ-UTZODRGISA-N
• XLogP: 8.04
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.60
LogP ≤ 5	8.04
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 methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate?

The IUPAC name of methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate (CID 20808817) is methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate.

What is the SMILES notation for methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate?

The canonical SMILES for methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate is CCCCCCC1CC[C@@H]2CC(c3cc(F)c4cc(C(=O)OC)ccc4c3)CC[C@H]2C1.

What is the InChIKey of methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate?

The InChIKey is ZLOISXPYPFZTHZ-UTZODRGISA-N. The full InChI is InChI=1S/C28H37FO2/c1-3-4-5-6-7-19-8-9-21-15-22(11-10-20(21)14-19)25-16-23-12-13-24(28(30)31-2)17-26(23)27(29)18-25/h12-13,16-22H,3-11,14-15H2,1-2H3/t19?,20-,21+,22?/m0/s1.

What are the key properties of methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate?

methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate has a molecular weight of 424.60 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate is sourced from PubChem (CID 20808817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).