(4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H36 — CID 20809526

About (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809526) has the molecular formula C28H36 and a molecular weight of 372.60 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20809526
• Molecular Formula: C28H36
• Molecular Weight: 372.60 g/mol
• Exact Mass: 372.28
• IUPAC Name: (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCc1ccc(-c2ccc([C@@H]3CC[C@@H]4CC(C)CC[C@@H]4C3)cc2)cc1
• InChI: InChI=1S/C28H36/c1-3-4-5-6-22-8-11-23(12-9-22)24-13-15-25(16-14-24)27-18-17-26-19-21(2)7-10-28(26)20-27/h3-4,8-9,11-16,21,26-28H,5-7,10,17-20H2,1-2H3/b4-3+/t21?,26-,27-,28-/m1/s1
• InChIKey: VUEQGJZZRPMSHM-LAVRQKEESA-N
• XLogP: 8.18
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.60
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809526) is (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCc1ccc(-c2ccc([C@@H]3CC[C@@H]4CC(C)CC[C@@H]4C3)cc2)cc1.

What is the InChIKey of (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is VUEQGJZZRPMSHM-LAVRQKEESA-N. The full InChI is InChI=1S/C28H36/c1-3-4-5-6-22-8-11-23(12-9-22)24-13-15-25(16-14-24)27-18-17-26-19-21(2)7-10-28(26)20-27/h3-4,8-9,11-16,21,26-28H,5-7,10,17-20H2,1-2H3/b4-3+/t21?,26-,27-,28-/m1/s1.

What are the key properties of (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

(4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 372.60 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).