2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene

C30H46O — CID 91463899

About 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene

2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 91463899) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 91463899
• Molecular Formula: C30H46O
• Molecular Weight: 422.70 g/mol
• Exact Mass: 422.35
• IUPAC Name: 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CC=CCO[C@@H]1CC[C@@H]2CC(C3CCc4cc(CCCCCC)ccc4C3)CCC2C1
• InChI: InChI=1S/C30H46O/c1-3-5-7-8-9-23-10-11-25-20-26(13-12-24(25)19-23)27-14-15-29-22-30(31-18-6-4-2)17-16-28(29)21-27/h4,6,10-11,19,26-30H,3,5,7-9,12-18,20-22H2,1-2H3/t26?,27?,28-,29?,30-/m1/s1
• InChIKey: PIWAOTFIBLRFGB-LACQISRUSA-N
• XLogP: 8.09
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.70
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene (CID 91463899) is 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene is CC=CCO[C@@H]1CC[C@@H]2CC(C3CCc4cc(CCCCCC)ccc4C3)CCC2C1.

What is the InChIKey of 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is PIWAOTFIBLRFGB-LACQISRUSA-N. The full InChI is InChI=1S/C30H46O/c1-3-5-7-8-9-23-10-11-25-20-26(13-12-24(25)19-23)27-14-15-29-22-30(31-18-6-4-2)17-16-28(29)21-27/h4,6,10-11,19,26-30H,3,5,7-9,12-18,20-22H2,1-2H3/t26?,27?,28-,29?,30-/m1/s1.

What are the key properties of 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene?

2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 422.70 g/mol, XLogP of 8.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 91463899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).