(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C34H40F2O — CID 20809306

About (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809306) has the molecular formula C34H40F2O and a molecular weight of 502.69 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20809306
• Molecular Formula: C34H40F2O
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.30
• IUPAC Name: (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4cc(F)c(OCc5ccccc5)c(F)c4)cc3)CC[C@@H]2C1
• InChI: InChI=1S/C34H40F2O/c1-2-3-5-8-24-11-12-30-20-29(18-17-28(30)19-24)26-13-15-27(16-14-26)31-21-32(35)34(33(36)22-31)37-23-25-9-6-4-7-10-25/h4,6-7,9-10,13-16,21-22,24,28-30H,2-3,5,8,11-12,17-20,23H2,1H3/t24?,28-,29-,30-/m1/s1
• InChIKey: ZYTRRYZYIFCYNR-JQFBCDDISA-N
• XLogP: 10.09
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809306) is (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4cc(F)c(OCc5ccccc5)c(F)c4)cc3)CC[C@@H]2C1.

What is the InChIKey of (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is ZYTRRYZYIFCYNR-JQFBCDDISA-N. The full InChI is InChI=1S/C34H40F2O/c1-2-3-5-8-24-11-12-30-20-29(18-17-28(30)19-24)26-13-15-27(16-14-26)31-21-32(35)34(33(36)22-31)37-23-25-9-6-4-7-10-25/h4,6-7,9-10,13-16,21-22,24,28-30H,2-3,5,8,11-12,17-20,23H2,1H3/t24?,28-,29-,30-/m1/s1.

What are the key properties of (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 502.69 g/mol, XLogP of 10.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).