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

C28H42O — CID 91443856

About 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butyl-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-butyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 91443856) has the molecular formula C28H42O and a molecular weight of 394.64 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-butyl-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-butyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 91443856
• Molecular Formula: C28H42O
• Molecular Weight: 394.64 g/mol
• Exact Mass: 394.32
• IUPAC Name: 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CC=CCO[C@@H]1CC[C@@H]2CC(C3CCc4cc(CCCC)ccc4C3)CCC2C1
• InChI: InChI=1S/C28H42O/c1-3-5-7-21-8-9-23-18-24(11-10-22(23)17-21)25-12-13-27-20-28(29-16-6-4-2)15-14-26(27)19-25/h4,6,8-9,17,24-28H,3,5,7,10-16,18-20H2,1-2H3/t24?,25?,26-,27?,28-/m1/s1
• InChIKey: KZAORDUWFWZZEC-BAMHJHSRSA-N
• XLogP: 7.31
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.64
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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-butyl-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-butyl-1,2,3,4-tetrahydronaphthalene (CID 91443856) is 2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butyl-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-butyl-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-butyl-1,2,3,4-tetrahydronaphthalene is CC=CCO[C@@H]1CC[C@@H]2CC(C3CCc4cc(CCCC)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-butyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is KZAORDUWFWZZEC-BAMHJHSRSA-N. The full InChI is InChI=1S/C28H42O/c1-3-5-7-21-8-9-23-18-24(11-10-22(23)17-21)25-12-13-27-20-28(29-16-6-4-2)15-14-26(27)19-25/h4,6,8-9,17,24-28H,3,5,7,10-16,18-20H2,1-2H3/t24?,25?,26-,27?,28-/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-butyl-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-butyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 394.64 g/mol, XLogP of 7.31, 7 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-butyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 91443856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).