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

C27H36 — CID 20807949

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

2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-pent-3-enyl]naphthalene (PubChem CID 20807949) has the molecular formula C27H36 and a molecular weight of 360.59 g/mol. Its IUPAC name is 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-pent-3-enyl]naphthalene.

Molecular Properties

• Compound Name: 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-pent-3-enyl]naphthalene
• PubChem CID: 20807949
• Molecular Formula: C27H36
• Molecular Weight: 360.59 g/mol
• Exact Mass: 360.28
• IUPAC Name: 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-pent-3-enyl]naphthalene
• SMILES: C/C=C/CCc1ccc2cc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)ccc2c1
• InChI: InChI=1S/C27H36/c1-3-5-6-7-21-9-11-25-19-27(15-13-23(25)17-21)26-14-12-22-16-20(4-2)8-10-24(22)18-26/h3,5,9,11,13,15,17,19-20,22,24,26H,4,6-8,10,12,14,16,18H2,1-2H3/b5-3+/t20?,22-,24?,26-/m1/s1
• InChIKey: IBTIAIKKWAOSJN-RQEWQVRYSA-N
• XLogP: 8.06
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.59
LogP ≤ 5	8.06
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 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-pent-3-enyl]naphthalene?

The IUPAC name of 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-pent-3-enyl]naphthalene (CID 20807949) is 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-pent-3-enyl]naphthalene.

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

The canonical SMILES for 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1ccc2cc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)ccc2c1.

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

The InChIKey is IBTIAIKKWAOSJN-RQEWQVRYSA-N. The full InChI is InChI=1S/C27H36/c1-3-5-6-7-21-9-11-25-19-27(15-13-23(25)17-21)26-14-12-22-16-20(4-2)8-10-24(22)18-26/h3,5,9,11,13,15,17,19-20,22,24,26H,4,6-8,10,12,14,16,18H2,1-2H3/b5-3+/t20?,22-,24?,26-/m1/s1.

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

2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-pent-3-enyl]naphthalene has a molecular weight of 360.59 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 20807949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).