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

C27H34F2 — CID 20807780

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

2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene (PubChem CID 20807780) has the molecular formula C27H34F2 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-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]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene
• PubChem CID: 20807780
• Molecular Formula: C27H34F2
• Molecular Weight: 396.57 g/mol
• Exact Mass: 396.26
• IUPAC Name: 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene
• SMILES: C/C=C/CCc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(CC)CCC4C3)ccc2c1
• InChI: InChI=1S/C27H34F2/c1-3-5-6-7-19-15-23-12-13-24(27(29)26(23)25(28)16-19)22-11-10-20-14-18(4-2)8-9-21(20)17-22/h3,5,12-13,15-16,18,20-22H,4,6-11,14,17H2,1-2H3/b5-3+/t18?,20-,21?,22-/m1/s1
• InChIKey: UFDDNGVWSPBGQZ-AXEIIISCSA-N
• XLogP: 8.34
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.57
LogP ≤ 5	8.34
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]-1,8-difluoro-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]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene (CID 20807780) is 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-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]-1,8-difluoro-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]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1cc(F)c2c(F)c([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]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene?

The InChIKey is UFDDNGVWSPBGQZ-AXEIIISCSA-N. The full InChI is InChI=1S/C27H34F2/c1-3-5-6-7-19-15-23-12-13-24(27(29)26(23)25(28)16-19)22-11-10-20-14-18(4-2)8-9-21(20)17-22/h3,5,12-13,15-16,18,20-22H,4,6-11,14,17H2,1-2H3/b5-3+/t18?,20-,21?,22-/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]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene?

2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene has a molecular weight of 396.57 g/mol, XLogP of 8.34, 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]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 20807780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).