(5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol

C28H41NO3 — CID 138467666

About (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol

(5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol (PubChem CID 138467666) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol.

Molecular Properties

• Compound Name: (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
• PubChem CID: 138467666
• Molecular Formula: C28H41NO3
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.31
• IUPAC Name: (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
• SMILES: COc1ccc(OC[C@@H]2CCc3cc([C@H](CN)CCCCO)ccc3C2)cc1C(C)(C)C
• InChI: InChI=1S/C28H41NO3/c1-28(2,3)26-17-25(12-13-27(26)31-4)32-19-20-8-9-22-16-23(11-10-21(22)15-20)24(18-29)7-5-6-14-30/h10-13,16-17,20,24,30H,5-9,14-15,18-19,29H2,1-4H3/t20-,24+/m1/s1
• InChIKey: OGFKEGHFWKXJBX-YKSBVNFPSA-N
• XLogP: 5.38
• TPSA: 64.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol?

The IUPAC name of (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol (CID 138467666) is (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol.

What is the SMILES notation for (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol?

The canonical SMILES for (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol is COc1ccc(OC[C@@H]2CCc3cc([C@H](CN)CCCCO)ccc3C2)cc1C(C)(C)C.

What is the InChIKey of (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol?

The InChIKey is OGFKEGHFWKXJBX-YKSBVNFPSA-N. The full InChI is InChI=1S/C28H41NO3/c1-28(2,3)26-17-25(12-13-27(26)31-4)32-19-20-8-9-22-16-23(11-10-21(22)15-20)24(18-29)7-5-6-14-30/h10-13,16-17,20,24,30H,5-9,14-15,18-19,29H2,1-4H3/t20-,24+/m1/s1.

What are the key properties of (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol?

(5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol has a molecular weight of 439.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol is sourced from PubChem (CID 138467666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).