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

C28H42O2 — CID 20808500

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

2-[(6R,8aR)-6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 20808500) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-[(6R,8aR)-6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(6R,8aR)-6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butoxy-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 20808500
• Molecular Formula: C28H42O2
• Molecular Weight: 410.64 g/mol
• Exact Mass: 410.32
• IUPAC Name: 2-[(6R,8aR)-6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butoxy-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/CO[C@@H]1CC[C@@H]2CC(C3CCc4cc(OCCCC)ccc4C3)CCC2C1
• InChI: InChI=1S/C28H42O2/c1-3-5-15-29-27-13-11-23-17-21(7-9-25(23)19-27)22-8-10-26-20-28(30-16-6-4-2)14-12-24(26)18-22/h3,5,12,14,20-23,25,27H,4,6-11,13,15-19H2,1-2H3/b5-3+/t21?,22?,23-,25?,27-/m1/s1
• InChIKey: HCGJMEVIRAQANK-ZCOSQGTPSA-N
• XLogP: 7.15
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.64
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butoxy-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-[(6R,8aR)-6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butoxy-1,2,3,4-tetrahydronaphthalene (CID 20808500) is 2-[(6R,8aR)-6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butoxy-1,2,3,4-tetrahydronaphthalene.

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

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

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

The InChIKey is HCGJMEVIRAQANK-ZCOSQGTPSA-N. The full InChI is InChI=1S/C28H42O2/c1-3-5-15-29-27-13-11-23-17-21(7-9-25(23)19-27)22-8-10-26-20-28(30-16-6-4-2)14-12-24(26)18-22/h3,5,12,14,20-23,25,27H,4,6-11,13,15-19H2,1-2H3/b5-3+/t21?,22?,23-,25?,27-/m1/s1.

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

2-[(6R,8aR)-6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 410.64 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,8aR)-6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 20808500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).