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

C26H33F — CID 20807793

IUPAC6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene
SMILESC=CCCc1ccc2cc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)ccc2c1F
InChIInChI=1S/C26H33F/c1-3-5-6-19-9-12-24-17-23(13-14-25(24)26(19)27)22-11-10-20-15-18(4-2)7-8-21(20)16-22/h3,9,12-14,17-18,20-22H,1,4-8,10-11,15-16H2,2H3/t18?,20-,21?,22-/m1/s1
InChIKeyVADRWCVKWDORCC-ULVUTOHESA-N
MW364.55 g/mol
LogP7.81
Rot. Bonds5

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

6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene (PubChem CID 20807793) has the molecular formula C26H33F and a molecular weight of 364.55 g/mol. Its IUPAC name is 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene
PubChem CID20807793
Molecular FormulaC26H33F
Molecular Weight364.55 g/mol
Exact Mass364.26
IUPAC Name6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene
SMILESC=CCCc1ccc2cc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)ccc2c1F
InChIInChI=1S/C26H33F/c1-3-5-6-19-9-12-24-17-23(13-14-25(24)26(19)27)22-11-10-20-15-18(4-2)7-8-21(20)16-22/h3,9,12-14,17-18,20-22H,1,4-8,10-11,15-16H2,2H3/t18?,20-,21?,22-/m1/s1
InChIKeyVADRWCVKWDORCC-ULVUTOHESA-N
XLogP7.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.55
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene with MolForge

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Related Compounds

6-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene
CID 20807796
6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-2-prop-2-enoxynaphthalene
CID 22384766
2-but-3-enyl-6-(4-ethenylcyclohexyl)-1-fluoronaphthalene
CID 139862169
2-but-3-enyl-6-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1-fluoronaphthalene
CID 139862071
6-(4-but-3-enylcyclohexyl)-1-fluoro-2-pentylnaphthalene
CID 139860678
1-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(E)-pent-3-enyl]naphthalene
CID 22383200
2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383010
6-(4-ethylcyclohexyl)-1-fluoro-2-propylnaphthalene
CID 139864046
6-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139863783
2-but-3-enyl-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluoronaphthalene
CID 22384888
6-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139860944
7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-prop-2-enoxynaphthalene
CID 22383986

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene?
The IUPAC name of 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene (CID 20807793) is 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene.
What is the SMILES notation for 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene?
The canonical SMILES for 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene is C=CCCc1ccc2cc([C@@H]3CC[C@@H]4CC(CC)CCC4C3)ccc2c1F.
What is the InChIKey of 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene?
The InChIKey is VADRWCVKWDORCC-ULVUTOHESA-N. The full InChI is InChI=1S/C26H33F/c1-3-5-6-19-9-12-24-17-23(13-14-25(24)26(19)27)22-11-10-20-15-18(4-2)7-8-21(20)16-22/h3,9,12-14,17-18,20-22H,1,4-8,10-11,15-16H2,2H3/t18?,20-,21?,22-/m1/s1.
What are the key properties of 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene?
6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene has a molecular weight of 364.55 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene is sourced from PubChem (CID 20807793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).