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

C27H34F2 — CID 20807716

About 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-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]-1,7-difluoro-6-[(E)-pent-3-enyl]naphthalene (PubChem CID 20807716) 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]-1,7-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]-1,7-difluoro-6-[(E)-pent-3-enyl]naphthalene
• PubChem CID: 20807716
• 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]-1,7-difluoro-6-[(E)-pent-3-enyl]naphthalene
• SMILES: C/C=C/CCc1cc2ccc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)c(F)c2cc1F
• InChI: InChI=1S/C27H34F2/c1-3-5-6-7-23-16-22-12-13-24(27(29)25(22)17-26(23)28)21-11-10-19-14-18(4-2)8-9-20(19)15-21/h3,5,12-13,16-21H,4,6-11,14-15H2,1-2H3/b5-3+/t18?,19-,20?,21-/m1/s1
• InChIKey: XQERLWQAJXJRFK-GUAHILSHSA-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]-1,7-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]-1,7-difluoro-6-[(E)-pent-3-enyl]naphthalene (CID 20807716) is 2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-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]-1,7-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]-1,7-difluoro-6-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1cc2ccc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)c(F)c2cc1F.

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

The InChIKey is XQERLWQAJXJRFK-GUAHILSHSA-N. The full InChI is InChI=1S/C27H34F2/c1-3-5-6-7-23-16-22-12-13-24(27(29)25(22)17-26(23)28)21-11-10-19-14-18(4-2)8-9-20(19)15-21/h3,5,12-13,16-21H,4,6-11,14-15H2,1-2H3/b5-3+/t18?,19-,20?,21-/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]-1,7-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]-1,7-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]-1,7-difluoro-6-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 20807716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).