2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene

C32H50 — CID 91055196

About 2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene

2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 91055196) has the molecular formula C32H50 and a molecular weight of 434.75 g/mol. Its IUPAC name is 2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 91055196
• Molecular Formula: C32H50
• Molecular Weight: 434.75 g/mol
• Exact Mass: 434.39
• IUPAC Name: 2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CC=CCC[C@@H]1CC[C@@H]2CC(C3CCc4cc(CCCCCCC)ccc4C3)CCC2C1
• InChI: InChI=1S/C32H50/c1-3-5-7-8-10-12-26-14-16-30-24-32(20-18-28(30)22-26)31-19-17-27-21-25(11-9-6-4-2)13-15-29(27)23-31/h4,6,14,16,22,25,27,29,31-32H,3,5,7-13,15,17-21,23-24H2,1-2H3/t25-,27?,29-,31?,32?/m1/s1
• InChIKey: DFOFDSRWVKDARH-LPJNYQIZSA-N
• XLogP: 9.49
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.75
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene (CID 91055196) is 2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene is CC=CCC[C@@H]1CC[C@@H]2CC(C3CCc4cc(CCCCCCC)ccc4C3)CCC2C1.

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

The InChIKey is DFOFDSRWVKDARH-LPJNYQIZSA-N. The full InChI is InChI=1S/C32H50/c1-3-5-7-8-10-12-26-14-16-30-24-32(20-18-28(30)22-26)31-19-17-27-21-25(11-9-6-4-2)13-15-29(27)23-31/h4,6,14,16,22,25,27,29,31-32H,3,5,7-13,15,17-21,23-24H2,1-2H3/t25-,27?,29-,31?,32?/m1/s1.

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

2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 434.75 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 91055196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).