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

C29H38 — CID 20809523

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

(4aR,6R,8aR)-2-ethyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809523) has the molecular formula C29H38 and a molecular weight of 386.62 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-ethyl-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-ethyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20809523
• Molecular Formula: C29H38
• Molecular Weight: 386.62 g/mol
• Exact Mass: 386.30
• IUPAC Name: (4aR,6R,8aR)-2-ethyl-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(CC)CC[C@@H]4C3)cc2)cc1
• InChI: InChI=1S/C29H38/c1-3-5-6-7-23-9-11-24(12-10-23)25-14-16-26(17-15-25)28-19-18-27-20-22(4-2)8-13-29(27)21-28/h3,5,9-12,14-17,22,27-29H,4,6-8,13,18-21H2,1-2H3/b5-3+/t22?,27-,28-,29-/m1/s1
• InChIKey: RBZLFYZPTFIRJE-DEZVKHSTSA-N
• XLogP: 8.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.62
LogP ≤ 5	8.57
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-ethyl-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-ethyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809523) is (4aR,6R,8aR)-2-ethyl-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-ethyl-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-ethyl-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(CC)CC[C@@H]4C3)cc2)cc1.

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

The InChIKey is RBZLFYZPTFIRJE-DEZVKHSTSA-N. The full InChI is InChI=1S/C29H38/c1-3-5-6-7-23-9-11-24(12-10-23)25-14-16-26(17-15-25)28-19-18-27-20-22(4-2)8-13-29(27)21-28/h3,5,9-12,14-17,22,27-29H,4,6-8,13,18-21H2,1-2H3/b5-3+/t22?,27-,28-,29-/m1/s1.

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

(4aR,6R,8aR)-2-ethyl-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 386.62 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,8aR)-2-ethyl-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 20809523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).