2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene

C27H34F2O — CID 70229900

About 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene

2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene (PubChem CID 70229900) has the molecular formula C27H34F2O and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene.

Molecular Properties

• Compound Name: 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene
• PubChem CID: 70229900
• Molecular Formula: C27H34F2O
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.26
• IUPAC Name: 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene
• SMILES: C=CCOc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(CCCC)CCC4C3)ccc2c1
• InChI: InChI=1S/C27H34F2O/c1-3-5-6-18-7-8-20-15-21(10-9-19(20)14-18)24-12-11-22-16-23(30-13-4-2)17-25(28)26(22)27(24)29/h4,11-12,16-21H,2-3,5-10,13-15H2,1H3/t18?,19-,20?,21-/m1/s1
• InChIKey: JUEUODDGAVYMKV-GOLJUSPKSA-N
• XLogP: 8.17
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	8.17
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 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene?

The IUPAC name of 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene (CID 70229900) is 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene.

What is the SMILES notation for 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene?

The canonical SMILES for 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene is C=CCOc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(CCCC)CCC4C3)ccc2c1.

What is the InChIKey of 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene?

The InChIKey is JUEUODDGAVYMKV-GOLJUSPKSA-N. The full InChI is InChI=1S/C27H34F2O/c1-3-5-6-18-7-8-20-15-21(10-9-19(20)14-18)24-12-11-22-16-23(30-13-4-2)17-25(28)26(22)27(24)29/h4,11-12,16-21H,2-3,5-10,13-15H2,1H3/t18?,19-,20?,21-/m1/s1.

What are the key properties of 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene?

2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene has a molecular weight of 412.56 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene is sourced from PubChem (CID 70229900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).