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

C26H33FO — CID 20807842

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

7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1-fluoronaphthalene (PubChem CID 20807842) has the molecular formula C26H33FO and a molecular weight of 380.55 g/mol. Its IUPAC name is 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1-fluoronaphthalene
• PubChem CID: 20807842
• Molecular Formula: C26H33FO
• Molecular Weight: 380.55 g/mol
• Exact Mass: 380.25
• IUPAC Name: 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1-fluoronaphthalene
• SMILES: C/C=C/COc1cc(F)c2cc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)ccc2c1
• InChI: InChI=1S/C26H33FO/c1-3-5-12-28-24-15-23-11-10-22(16-25(23)26(27)17-24)21-9-8-19-13-18(4-2)6-7-20(19)14-21/h3,5,10-11,15-21H,4,6-9,12-14H2,1-2H3/b5-3+/t18?,19-,20?,21-/m1/s1
• InChIKey: OJYICNMKYJXNSH-GUAHILSHSA-N
• XLogP: 7.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.55
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1-fluoronaphthalene?

The IUPAC name of 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1-fluoronaphthalene (CID 20807842) is 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1-fluoronaphthalene.

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

The canonical SMILES for 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1-fluoronaphthalene is C/C=C/COc1cc(F)c2cc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)ccc2c1.

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

The InChIKey is OJYICNMKYJXNSH-GUAHILSHSA-N. The full InChI is InChI=1S/C26H33FO/c1-3-5-12-28-24-15-23-11-10-22(16-25(23)26(27)17-24)21-9-8-19-13-18(4-2)6-7-20(19)14-21/h3,5,10-11,15-21H,4,6-9,12-14H2,1-2H3/b5-3+/t18?,19-,20?,21-/m1/s1.

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

7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1-fluoronaphthalene has a molecular weight of 380.55 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1-fluoronaphthalene is sourced from PubChem (CID 20807842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).