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

C34H42O — CID 20809464

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

(4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809464) has the molecular formula C34H42O and a molecular weight of 466.71 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20809464
• Molecular Formula: C34H42O
• Molecular Weight: 466.71 g/mol
• Exact Mass: 466.32
• IUPAC Name: (4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OCc5ccccc5)cc4)cc3)CC[C@@H]2C1
• InChI: InChI=1S/C34H42O/c1-2-3-5-8-26-11-12-33-24-32(18-17-31(33)23-26)30-15-13-28(14-16-30)29-19-21-34(22-20-29)35-25-27-9-6-4-7-10-27/h4,6-7,9-10,13-16,19-22,26,31-33H,2-3,5,8,11-12,17-18,23-25H2,1H3/t26?,31-,32-,33-/m1/s1
• InChIKey: RUHAEXIZMNORFP-RICDVKGYSA-N
• XLogP: 9.81
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.71
LogP ≤ 5	9.81
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 (4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809464) is (4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for (4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OCc5ccccc5)cc4)cc3)CC[C@@H]2C1.

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

The InChIKey is RUHAEXIZMNORFP-RICDVKGYSA-N. The full InChI is InChI=1S/C34H42O/c1-2-3-5-8-26-11-12-33-24-32(18-17-31(33)23-26)30-15-13-28(14-16-30)29-19-21-34(22-20-29)35-25-27-9-6-4-7-10-27/h4,6-7,9-10,13-16,19-22,26,31-33H,2-3,5,8,11-12,17-18,23-25H2,1H3/t26?,31-,32-,33-/m1/s1.

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

(4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 466.71 g/mol, XLogP of 9.81, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).